diff --git a/.bumpversion.cfg b/.bumpversion.cfg index e4a9afc9..4fc70f15 100644 --- a/.bumpversion.cfg +++ b/.bumpversion.cfg @@ -1,20 +1,20 @@ [bumpversion] -current_version = 0.0.5-dev +current_version = 0.0.5 commit = True tag = False parse = (?P\d+)\.(?P\d+)\.(?P\d+)(?:-(?P[0-9A-Za-z-]+(?:\.[0-9A-Za-z-]+)*))?(?:\+(?P[0-9A-Za-z-]+(?:\.[0-9A-Za-z-]+)*))? serialize = - {major}.{minor}.{patch}-{release}+{build} - {major}.{minor}.{patch}+{build} - {major}.{minor}.{patch}-{release} - {major}.{minor}.{patch} + {major}.{minor}.{patch}-{release}+{build} + {major}.{minor}.{patch}+{build} + {major}.{minor}.{patch}-{release} + {major}.{minor}.{patch} [bumpversion:part:release] optional_value = production first_value = dev values = - dev - production + dev + production [bumpverion:part:build] values = [0-9A-Za-z-]+ diff --git a/docs/source/conf.py b/docs/source/conf.py index 141e45bf..7c53911d 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -27,7 +27,7 @@ author = "Kevin M. Jablonka" # The full version, including alpha/beta/rc tags. -release = "0.0.5-dev" +release = "0.0.5" # The short X.Y version. parsed_version = re.match( diff --git a/experiments/03_classification/tox21/class_weights.ipynb b/experiments/03_classification/tox21/class_weights.ipynb new file mode 100644 index 00000000..1c389c38 --- /dev/null +++ b/experiments/03_classification/tox21/class_weights.ipynb @@ -0,0 +1,673 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "%load_ext autoreload\n", + "%autoreload 2" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd \n", + "from gptchem.gpt_classifier import GPTClassifier\n", + "from pycm import ConfusionMatrix\n", + "from utils import scaffold_split" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "df = pd.read_csv('tox21.csv')" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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" + ], + "text/plain": [ + " NR-AR NR-AR-LBD NR-AhR NR-Aromatase NR-ER NR-ER-LBD NR-PPAR-gamma \\\n", + "0 0.0 0.0 1.0 NaN NaN 0.0 0.0 \n", + "1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 \n", + "2 NaN NaN NaN NaN NaN NaN NaN \n", + "3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 \n", + "4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 \n", + "\n", + " SR-ARE SR-ATAD5 SR-HSE SR-MMP SR-p53 mol_id \\\n", + "0 1.0 0.0 0.0 0.0 0.0 TOX3021 \n", + "1 NaN 0.0 NaN 0.0 0.0 TOX3020 \n", + "2 0.0 NaN 0.0 NaN NaN TOX3024 \n", + "3 NaN 0.0 NaN 0.0 0.0 TOX3027 \n", + "4 0.0 0.0 0.0 0.0 0.0 TOX20800 \n", + "\n", + " smiles \n", + "0 CCOc1ccc2nc(S(N)(=O)=O)sc2c1 \n", + "1 CCN1C(=O)NC(c2ccccc2)C1=O \n", + "2 CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]... \n", + "3 CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C \n", + "4 CC(O)(P(=O)(O)O)P(=O)(O)O " + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "df.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "subset = df.dropna(subset=['SR-ATAD5']).reset_index(drop=True)" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "array(['CCOc1ccc2nc(S(N)(=O)=O)sc2c1', 'CCN1C(=O)NC(c2ccccc2)C1=O',\n", + " 'CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C', ...,\n", + " 'C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O',\n", + " 'C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O',\n", + " 'COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4'], dtype=object)" + ] + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "subset['smiles'].values" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "7072\n", + "About to generate scaffolds\n", + "Generating scaffold 0/7072\n", + "Generating scaffold 1000/7072\n", + "Generating scaffold 2000/7072\n", + "Generating scaffold 3000/7072\n", + "Generating scaffold 4000/7072\n", + "Generating scaffold 5000/7072\n", + "Generating scaffold 6000/7072\n", + "Generating scaffold 7000/7072\n", + "About to sort in scaffold sets\n" + ] + } + ], + "source": [ + "splits = scaffold_split(subset['smiles'].values, 0.2, 0.2)" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [], + "source": [ + "train = subset.iloc[splits[0]]\n", + "valid = subset.iloc[splits[1]]\n", + "test = subset.iloc[splits[2]]" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [], + "source": [ + "classifier = GPTClassifier(\n", + " property_name='activity', \n", + " class_weights={0: 0.497, 1: 1 - 0.497}\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "from dotenv import load_dotenv\n", + "from deepchem.molnet import load_tox21\n", + "import numpy as np\n", + "from gptchem.tuner import Tuner\n", + "from gptchem.gpt_classifier import GPTClassifier\n", + "from gptchem.evaluator import evaluate_classification\n", + "from fastcore.xtras import save_pickle\n", + "from imblearn.under_sampling import RandomUnderSampler\n", + "import time\n", + "import os\n", + "import openai" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "metadata": {}, + "outputs": [], + "source": [ + "seed = 42\n", + "name_mapping = {\n", + " \"NR-AR\": \"activity in the Androgen receptor, full length assay\",\n", + " \"NR-AR-LBD\": \"activity in the Androgen receptor, ligand binding domain assay\",\n", + " \"NR-AhR\": \"activity in the Aryl hydrocarbon receptor assay\",\n", + " \"NR-Aromatase\": \"activity in the Aromatase assay\",\n", + " \"NR-ER\": \"activity in the Estrogen receptor alpha, full length assay\",\n", + " \"NR-ER-LBD\": \"activity in the Estrogen receptor alpha, LBD assay\",\n", + " \"NR-PPAR-gamma\": \"activity in the PPAR-gamma receptor assay\",\n", + " \"SR-ARE\": \"activity in the antioxidant responsive element assay\",\n", + " \"SR-ATAD5\": \"activity in the ATPase Family AAA Domain Containing 5e assay\",\n", + "}\n", + "\n", + "\n", + "target_number_mapping = {\n", + " \"NR-AR\": 0,\n", + " \"NR-AR-LBD\": 1,\n", + " \"NR-AhR\": 2,\n", + " \"NR-Aromatase\": 3,\n", + " \"NR-ER\": 4,\n", + " \"NR-ER-LBD\": 5,\n", + " \"NR-PPAR-gamma\": 6,\n", + " \"SR-ARE\": 7,\n", + " \"SR-ATAD5\": 8,\n", + "}\n", + "\n", + "target = 'SR-ATAD5'\n", + "num_train_points = 1000\n", + "num_test_points = 500\n", + "random_undersample = False\n", + "n_epochs = 4" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# babbage-002" + ] + }, + { + "cell_type": "code", + "execution_count": 34, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Upload progress: 100%|██████████| 380k/380k [00:00<00:00, 138Mit/s]\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Uploaded file from /Users/kevinmaikjablonka/git/kjappelbaum/gptchem/experiments/03_classification/tox21/out/20231010_142005/train.jsonl: file-r17McrX9VMtaxUSjt3KsTn8Q\n", + "{\n", + " \"object\": \"fine_tuning.job\",\n", + " \"id\": \"ftjob-YkcRngAPZigkZ5NRzRmIqZmp\",\n", + " \"model\": \"babbage-002\",\n", + " \"created_at\": 1696940408,\n", + " \"finished_at\": null,\n", + " \"fine_tuned_model\": null,\n", + " \"organization_id\": \"org-eRwftHUvPVthUUPGPm4T2j0U\",\n", + " \"result_files\": [],\n", + " \"status\": \"validating_files\",\n", + " \"validation_file\": null,\n", + " \"training_file\": \"file-r17McrX9VMtaxUSjt3KsTn8Q\",\n", + " \"hyperparameters\": {\n", + " \"n_epochs\": 4\n", + " },\n", + " \"trained_tokens\": null,\n", + " \"error\": null\n", + "}\n", + "{\n", + " \"object\": \"fine_tuning.job\",\n", + " \"id\": \"ftjob-YkcRngAPZigkZ5NRzRmIqZmp\",\n", + " \"model\": \"babbage-002\",\n", + " \"created_at\": 1696940408,\n", + " \"finished_at\": null,\n", + " \"fine_tuned_model\": null,\n", + " \"organization_id\": \"org-eRwftHUvPVthUUPGPm4T2j0U\",\n", + " \"result_files\": [],\n", + " \"status\": \"validating_files\",\n", + " \"validation_file\": null,\n", + " \"training_file\": \"file-r17McrX9VMtaxUSjt3KsTn8Q\",\n", + " \"hyperparameters\": {\n", + " \"n_epochs\": 4\n", + " },\n", + " \"trained_tokens\": null,\n", + " \"error\": null\n", + "}\n", + "{\n", + " \"object\": \"fine_tuning.job\",\n", + " \"id\": \"ftjob-YkcRngAPZigkZ5NRzRmIqZmp\",\n", + " \"model\": \"babbage-002\",\n", + " \"created_at\": 1696940408,\n", + " \"finished_at\": null,\n", + " \"fine_tuned_model\": null,\n", + " \"organization_id\": \"org-eRwftHUvPVthUUPGPm4T2j0U\",\n", + " \"result_files\": [],\n", + " \"status\": \"running\",\n", + " \"validation_file\": null,\n", + " \"training_file\": \"file-r17McrX9VMtaxUSjt3KsTn8Q\",\n", + " \"hyperparameters\": {\n", + " \"n_epochs\": 4\n", + " },\n", + " \"trained_tokens\": null,\n", + " \"error\": null\n", + "}\n" + ] + } + ], + "source": [ + "X_train = train['smiles'].values\n", + "y_train = train[target].values\n", + "X_test = test['smiles'].values\n", + "y_test = test[target].values\n", + "\n", + "\n", + "if num_train_points == \"max\":\n", + " num_train_points = len(X_train)\n", + "if random_undersample:\n", + " sampler = RandomUnderSampler(random_state=seed)\n", + "\n", + " X_train, y_train = sampler.fit_resample(X_train.reshape(-1, 1), y_train)\n", + "\n", + "#train_ids = np.random.choice(np.arange(len(X_train)), num_train_points, replace=False)\n", + "test_ids = np.random.choice(np.arange(len(X_test)), num_test_points, replace=False)\n", + "\n", + "#X_train = X_train[train_ids]\n", + "#y_train = y_train[train_ids].astype(int)\n", + "\n", + "X_test = X_test[test_ids]\n", + "y_test = y_test[test_ids].astype(int)\n", + "class_weights = {0: 0.497, 1: 1 - 0.497}\n", + "tuner = Tuner(base_model='babbage-002', n_epochs=n_epochs, learning_rate_multiplier=0.02, wandb_sync=False)\n", + "classifier = GPTClassifier(\n", + " target,\n", + " tuner=tuner,\n", + " save_valid_file=True,\n", + " querier_settings={\"max_tokens\": 10},\n", + " class_weights=class_weights,\n", + ")\n", + "\n", + "classifier.fit(X_train, y_train)" + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "metadata": {}, + "outputs": [], + "source": [ + "predictions = classifier.predict(X_test)" + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "metadata": {}, + "outputs": [], + "source": [ + "cm = ConfusionMatrix(actual_vector=y_test, predict_vector=list(predictions))" + ] + }, + { + "cell_type": "code", + "execution_count": 27, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Predict 0 1 None \n", + "Actual\n", + "0 361 106 2 \n", + "\n", + "1 18 13 0 \n", + "\n", + "None 0 0 0 \n", + "\n", + "\n", + "\n", + "\n", + "\n", + "Overall Statistics : \n", + "\n", + "95% CI (0.70994,0.78606)\n", + "ACC Macro 0.832\n", + "ARI 0.05174\n", + "AUNP None\n", + "AUNU None\n", + "Bangdiwala B 0.71919\n", + "Bennett S 0.622\n", + "CBA 0.29299\n", + "CSI None\n", + "Chi-Squared None\n", + "Chi-Squared DF 4\n", + "Conditional Entropy 0.8198\n", + "Cramer V None\n", + "Cross Entropy 0.50335\n", + "F1 Macro 0.34158\n", + "F1 Micro 0.748\n", + "FNR Macro None\n", + "FNR Micro 0.252\n", + "FPR Macro 0.27022\n", + "FPR Micro 0.126\n", + "Gwet AC1 0.71061\n", + "Hamming Loss 0.252\n", + "Joint Entropy 1.15513\n", + "KL Divergence None\n", + "Kappa 0.0811\n", + "Kappa 95% CI (-0.05767,0.21987)\n", + "Kappa No Prevalence 0.496\n", + "Kappa Standard Error 0.0708\n", + "Kappa Unbiased 0.02474\n", + "Krippendorff Alpha 0.02571\n", + "Lambda A 0.0\n", + "Lambda B 0.0\n", + "Mutual Information 0.00795\n", + "NIR 0.938\n", + "Overall ACC 0.748\n", + "Overall CEN 0.27183\n", + "Overall J (0.83616,0.27872)\n", + "Overall MCC 0.10738\n", + "Overall MCEN 0.34075\n", + "Overall RACC 0.72576\n", + "Overall RACCU 0.74161\n", + "P-Value 1.0\n", + "PPV Macro 0.35392\n", + "PPV Micro 0.748\n", + "Pearson C None\n", + "Phi-Squared None\n", + "RCI 0.02372\n", + "RR 166.66667\n", + "Reference Entropy 0.33533\n", + "Response Entropy 0.82775\n", + "SOA1(Landis & Koch) Slight\n", + "SOA2(Fleiss) Poor\n", + "SOA3(Altman) Poor\n", + "SOA4(Cicchetti) Poor\n", + "SOA5(Cramer) None\n", + "SOA6(Matthews) Negligible\n", + "Scott PI 0.02474\n", + "Standard Error 0.01942\n", + "TNR Macro 0.72978\n", + "TNR Micro 0.874\n", + "TPR Macro None\n", + "TPR Micro 0.748\n", + "Zero-one Loss 126\n", + "\n", + "Class Statistics :\n", + "\n", + "Classes 0 1 None \n", + "ACC(Accuracy) 0.748 0.752 0.996 \n", + "AGF(Adjusted F-score) 0.31785 0.49356 0.0 \n", + "AGM(Adjusted geometric mean) 0.55946 0.66858 None \n", + "AM(Difference between automatic and manual classification) -90 88 2 \n", + "AUC(Area under the ROC curve) 0.59454 0.59667 None \n", + "AUCI(AUC value interpretation) Poor Poor None \n", + "AUPR(Area under the PR curve) 0.86111 0.2643 None \n", + "BB(Braun-Blanquet similarity) 0.76972 0.10924 0.0 \n", + "BCD(Bray-Curtis dissimilarity) 0.09 0.088 0.002 \n", + "BM(Informedness or bookmaker informedness) 0.18908 0.19334 None \n", + "CEN(Confusion entropy) 0.25678 0.36052 0.0 \n", + "DOR(Diagnostic odds ratio) 2.41409 2.47327 None \n", + "DP(Discriminant power) 0.21102 0.21682 None \n", + "DPI(Discriminant power interpretation) Poor Poor None \n", + "ERR(Error rate) 0.252 0.248 0.004 \n", + "F0.5(F0.5 score) 0.90932 0.12821 0.0 \n", + "F1(F1 score - harmonic mean of precision and sensitivity) 0.85142 0.17333 0.0 \n", + "F2(F2 score) 0.80044 0.26749 0.0 \n", + "FDR(False discovery rate) 0.04749 0.89076 1.0 \n", + "FN(False negative/miss/type 2 error) 108 18 0 \n", + "FNR(Miss rate or false negative rate) 0.23028 0.58065 None \n", + "FOR(False omission rate) 0.89256 0.04724 0.0 \n", + "FP(False positive/type 1 error/false alarm) 18 106 2 \n", + "FPR(Fall-out or false positive rate) 0.58065 0.22601 0.004 \n", + "G(G-measure geometric mean of precision and sensitivity) 0.85625 0.21404 None \n", + "GI(Gini index) 0.18908 0.19334 None \n", + "GM(G-mean geometric mean of specificity and sensitivity) 0.56814 0.56972 None \n", + "HD(Hamming distance) 126 124 2 \n", + "IBA(Index of balanced accuracy) 0.43588 0.20947 None \n", + "ICSI(Individual classification success index) 0.72223 -0.4714 None \n", + "IS(Information score) 0.02214 0.81721 None \n", + "J(Jaccard index) 0.74127 0.09489 0.0 \n", + "LS(Lift score) 1.01547 1.762 None \n", + "MCC(Matthews correlation coefficient) 0.10646 0.10949 None \n", + "MCCI(Matthews correlation coefficient interpretation) Negligible Negligible None \n", + "MCEN(Modified confusion entropy) 0.34362 0.33554 0.0 \n", + "MK(Markedness) 0.05994 0.062 0.0 \n", + "N(Condition negative) 31 469 500 \n", + "NLR(Negative likelihood ratio) 0.54912 0.7502 None \n", + "NLRI(Negative likelihood ratio interpretation) Negligible Negligible None \n", + "NPV(Negative predictive value) 0.10744 0.95276 1.0 \n", + "OC(Overlap coefficient) 0.95251 0.41935 None \n", + "OOC(Otsuka-Ochiai coefficient) 0.85625 0.21404 None \n", + "OP(Optimized precision) 0.45334 0.45482 None \n", + "P(Condition positive or support) 469 31 0 \n", + "PLR(Positive likelihood ratio) 1.32563 1.85545 None \n", + "PLRI(Positive likelihood ratio interpretation) Poor Poor None \n", + "POP(Population) 500 500 500 \n", + "PPV(Precision or positive predictive value) 0.95251 0.10924 0.0 \n", + "PRE(Prevalence) 0.938 0.062 0.0 \n", + "Q(Yule Q - coefficient of colligation) 0.41419 0.42417 None \n", + "QI(Yule Q interpretation) Weak Weak None \n", + "RACC(Random accuracy) 0.711 0.01476 0.0 \n", + "RACCU(Random accuracy unbiased) 0.7191 0.0225 0.0 \n", + "TN(True negative/correct rejection) 13 363 498 \n", + "TNR(Specificity or true negative rate) 0.41935 0.77399 0.996 \n", + "TON(Test outcome negative) 121 381 498 \n", + "TOP(Test outcome positive) 379 119 2 \n", + "TP(True positive/hit) 361 13 0 \n", + "TPR(Sensitivity, recall, hit rate, or true positive rate) 0.76972 0.41935 None \n", + "Y(Youden index) 0.18908 0.19334 None \n", + "dInd(Distance index) 0.62464 0.62308 None \n", + "sInd(Similarity index) 0.55831 0.55941 None \n", + "\n" + ] + } + ], + "source": [ + "print(cm)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "gptchem", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.16" + }, + "orig_nbformat": 4 + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/experiments/03_classification/tox21/explore_results.ipynb b/experiments/03_classification/tox21/explore_results.ipynb index bceb404f..19113783 100644 --- a/experiments/03_classification/tox21/explore_results.ipynb +++ b/experiments/03_classification/tox21/explore_results.ipynb @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "code", - "execution_count": 74, + "execution_count": 1, "metadata": {}, "outputs": [], "source": [ @@ -10,12 +10,14 @@ "from fastcore.xtras import load_pickle\n", "import pandas as pd \n", "\n", - "from scipy.stats import sem" + "from scipy.stats import sem\n", + "\n", + "import matplotlib.pyplot as plt" ] }, { "cell_type": "code", - "execution_count": 75, + "execution_count": 23, "metadata": {}, "outputs": [], "source": [ @@ -24,7 +26,7 @@ }, { "cell_type": "code", - "execution_count": 76, + "execution_count": 24, "metadata": {}, "outputs": [], "source": [ @@ -33,7 +35,7 @@ }, { "cell_type": "code", - "execution_count": 79, + "execution_count": 25, "metadata": {}, "outputs": [], "source": [ @@ -54,22 +56,805 @@ " selected_results['kappa'] = res['kappa']\n", " selected_results['num_epochs'] = res['n_epochs'] if 'n_epochs' in res else 8\n", " selected_results['short_name'] = res['short_name'] if 'short_name' in res else False\n", + " selected_results['class_weights'] = res['class_weights'] if 'class_weights' in res else False\n", "\n", " compiled_results.append(selected_results)" ] }, { "cell_type": "code", - "execution_count": 80, + "execution_count": 26, "metadata": {}, "outputs": [], "source": [ - "compiled_results = pd.DataFrame(compiled_results)" + "compiled_results = pd.DataFrame(compiled_results)" + ] + }, + { + "cell_type": "code", + "execution_count": 27, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "0.5485401306834216" + ] + }, + "execution_count": 27, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "compiled_results['roc_auc'].mean()" + ] + }, + { + "cell_type": "code", + "execution_count": 28, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "(array([ 4., 4., 75., 37., 22., 13., 9., 3., 4., 3.]),\n", + " array([0.41794822, 0.45456123, 0.49117424, 0.52778726, 0.56440027,\n", + " 0.60101328, 0.63762629, 0.67423931, 0.71085232, 0.74746533,\n", + " 0.78407834]),\n", + " )" + ] + }, + "execution_count": 28, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": 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targetnum_train_pointsnum_test_pointsrandom_undersampleroc_aucf1_macrof1_microaccuracyacc_macrokappanum_epochsshort_nameclass_weights
2NR-AhR6000500False0.6297870.6245890.8276550.8276550.8276550.2494148True{0: 0.497, 1: 0.503}
3SR-ATAD56000500False0.5334310.5334310.9080000.9080000.9080000.0668618True{0: 0.497, 1: 0.503}
5SR-ATAD56264500False0.5748040.5441950.9020000.9020000.9020000.0958074True{0: 0.497, 1: 0.503}
6NR-PPAR-gamma6264500False0.5158560.5188110.9436620.9436620.9436620.0397468True{0: 0.497, 1: 0.503}
10NR-PPAR-gamma100500False0.5000000.4917530.9675460.9675460.9675460.04True{0: 0.497, 1: 0.503}
15NR-ER-LBD10500False0.5320710.3800570.5261630.5261630.5261630.0097498True{0: 0.497, 1: 0.503}
17SR-ATAD5100500False0.4978900.4865980.9477910.9477910.947791-0.007474True{0: 0.497, 1: 0.503}
21NR-Aromatase100500False0.5000000.4839710.9378760.9378760.9378760.08True{0: 0.497, 1: 0.503}
22NR-PPAR-gamma100500False0.6256520.4309460.6262630.6262630.6262630.0403668True{0: 0.497, 1: 0.503}
29NR-ER100500False0.5494880.3154850.3393570.3393570.3393570.0249718True{0: 0.497, 1: 0.503}
42NR-AhR100500False0.5000000.4694320.8847740.8847740.8847740.08True{0: 0.497, 1: 0.503}
44SR-ARE10500FalseNaN0.00.0000000.0000000.0000000.04True{0: 0.497, 1: 0.503}
54SR-ATAD510500False0.5000000.4893160.9581590.9581590.9581590.08True{0: 0.497, 1: 0.503}
57NR-PPAR-gamma10500False0.5000000.4894090.9585150.9585150.9585150.08True{0: 0.497, 1: 0.503}
63SR-ARE100500False0.4867400.4440540.5440000.5440000.544000-0.0148854True{0: 0.497, 1: 0.503}
67NR-AhR6264500False0.6742160.4729630.5301200.5301200.5301200.1324048True{0: 0.497, 1: 0.503}
83SR-ARE6000500False0.5855400.4564350.5080000.5080000.5080000.0789554True{0: 0.497, 1: 0.503}
84NR-PPAR-gamma6000500False0.4866260.4861250.9460000.9460000.946000-0.027718True{0: 0.497, 1: 0.503}
86SR-ATAD56264500False0.5656250.5348620.9090910.9090910.9090910.0782128True{0: 0.497, 1: 0.503}
101SR-ATAD5100500False0.5000000.4912820.9657260.9657260.9657260.08True{0: 0.497, 1: 0.503}
103SR-ATAD510500FalseNaNNone1.0000001.0000001.000000None4True{0: 0.497, 1: 0.503}
105NR-Aromatase6000500False0.5696710.5648180.9076310.9076310.9076310.12998True{0: 0.497, 1: 0.503}
106NR-ER-LBD100500False0.4925440.4312450.6876270.6876270.687627-0.0026418True{0: 0.497, 1: 0.503}
113SR-ARE6000500False0.6468030.5695160.6780000.6780000.6780000.1852568True{0: 0.497, 1: 0.503}
114SR-ATAD56000500False0.5174860.5223120.9478960.9478960.9478960.0535454True{0: 0.497, 1: 0.503}
134SR-ARE100500False0.4920540.4658760.5935610.5935610.593561-0.0101228True{0: 0.497, 1: 0.503}
137NR-ER-LBD6264500False0.6068490.5517120.9100000.9100000.9100000.1144528True{0: 0.497, 1: 0.503}
139SR-ARE6264500False0.6049830.5392050.6600000.6600000.6600000.1294558True{0: 0.497, 1: 0.503}
140NR-ER10500False0.5000000.4799550.9229120.9229120.9229120.08True{0: 0.497, 1: 0.503}
150NR-Aromatase10500False0.4801460.3703210.5032820.5032820.503282-0.007388True{0: 0.497, 1: 0.503}
155NR-PPAR-gamma10500FalseNaNNone1.0000001.0000001.000000None4True{0: 0.497, 1: 0.503}
157SR-ARE6264500False0.5224380.3988290.4337350.4337350.4337350.0196584True{0: 0.497, 1: 0.503}
165NR-Aromatase6264500False0.6029750.563270.8481780.8481780.8481780.137618True{0: 0.497, 1: 0.503}
167NR-ER6000500False0.6262630.5045410.6867470.6867470.6867470.0975758True{0: 0.497, 1: 0.503}
169NR-ER6264500False0.6282940.5849510.7780000.7780000.7780000.1845438True{0: 0.497, 1: 0.503}
\n", + "
" + ], + "text/plain": [ + " target num_train_points num_test_points random_undersample \\\n", + "2 NR-AhR 6000 500 False \n", + "3 SR-ATAD5 6000 500 False \n", + "5 SR-ATAD5 6264 500 False \n", + "6 NR-PPAR-gamma 6264 500 False \n", + "10 NR-PPAR-gamma 100 500 False \n", + "15 NR-ER-LBD 10 500 False \n", + "17 SR-ATAD5 100 500 False \n", + "21 NR-Aromatase 100 500 False \n", + "22 NR-PPAR-gamma 100 500 False \n", + "29 NR-ER 100 500 False \n", + "42 NR-AhR 100 500 False \n", + "44 SR-ARE 10 500 False \n", + "54 SR-ATAD5 10 500 False \n", + "57 NR-PPAR-gamma 10 500 False \n", + "63 SR-ARE 100 500 False \n", + "67 NR-AhR 6264 500 False \n", + "83 SR-ARE 6000 500 False \n", + "84 NR-PPAR-gamma 6000 500 False \n", + "86 SR-ATAD5 6264 500 False \n", + "101 SR-ATAD5 100 500 False \n", + "103 SR-ATAD5 10 500 False \n", + "105 NR-Aromatase 6000 500 False \n", + "106 NR-ER-LBD 100 500 False \n", + "113 SR-ARE 6000 500 False \n", + "114 SR-ATAD5 6000 500 False \n", + "134 SR-ARE 100 500 False \n", + "137 NR-ER-LBD 6264 500 False \n", + "139 SR-ARE 6264 500 False \n", + "140 NR-ER 10 500 False \n", + "150 NR-Aromatase 10 500 False \n", + "155 NR-PPAR-gamma 10 500 False \n", + "157 SR-ARE 6264 500 False \n", + "165 NR-Aromatase 6264 500 False \n", + "167 NR-ER 6000 500 False \n", + "169 NR-ER 6264 500 False \n", + "\n", + " roc_auc f1_macro f1_micro accuracy acc_macro kappa num_epochs \\\n", + "2 0.629787 0.624589 0.827655 0.827655 0.827655 0.249414 8 \n", + "3 0.533431 0.533431 0.908000 0.908000 0.908000 0.066861 8 \n", + "5 0.574804 0.544195 0.902000 0.902000 0.902000 0.095807 4 \n", + "6 0.515856 0.518811 0.943662 0.943662 0.943662 0.039746 8 \n", + "10 0.500000 0.491753 0.967546 0.967546 0.967546 0.0 4 \n", + "15 0.532071 0.380057 0.526163 0.526163 0.526163 0.009749 8 \n", + "17 0.497890 0.486598 0.947791 0.947791 0.947791 -0.00747 4 \n", + "21 0.500000 0.483971 0.937876 0.937876 0.937876 0.0 8 \n", + "22 0.625652 0.430946 0.626263 0.626263 0.626263 0.040366 8 \n", + "29 0.549488 0.315485 0.339357 0.339357 0.339357 0.024971 8 \n", + "42 0.500000 0.469432 0.884774 0.884774 0.884774 0.0 8 \n", + "44 NaN 0.0 0.000000 0.000000 0.000000 0.0 4 \n", + "54 0.500000 0.489316 0.958159 0.958159 0.958159 0.0 8 \n", + "57 0.500000 0.489409 0.958515 0.958515 0.958515 0.0 8 \n", + "63 0.486740 0.444054 0.544000 0.544000 0.544000 -0.014885 4 \n", + "67 0.674216 0.472963 0.530120 0.530120 0.530120 0.132404 8 \n", + "83 0.585540 0.456435 0.508000 0.508000 0.508000 0.078955 4 \n", + "84 0.486626 0.486125 0.946000 0.946000 0.946000 -0.02771 8 \n", + "86 0.565625 0.534862 0.909091 0.909091 0.909091 0.078212 8 \n", + "101 0.500000 0.491282 0.965726 0.965726 0.965726 0.0 8 \n", + "103 NaN None 1.000000 1.000000 1.000000 None 4 \n", + "105 0.569671 0.564818 0.907631 0.907631 0.907631 0.1299 8 \n", + "106 0.492544 0.431245 0.687627 0.687627 0.687627 -0.002641 8 \n", + "113 0.646803 0.569516 0.678000 0.678000 0.678000 0.185256 8 \n", + "114 0.517486 0.522312 0.947896 0.947896 0.947896 0.053545 4 \n", + "134 0.492054 0.465876 0.593561 0.593561 0.593561 -0.010122 8 \n", + "137 0.606849 0.551712 0.910000 0.910000 0.910000 0.114452 8 \n", + "139 0.604983 0.539205 0.660000 0.660000 0.660000 0.129455 8 \n", + "140 0.500000 0.479955 0.922912 0.922912 0.922912 0.0 8 \n", + "150 0.480146 0.370321 0.503282 0.503282 0.503282 -0.00738 8 \n", + "155 NaN None 1.000000 1.000000 1.000000 None 4 \n", + "157 0.522438 0.398829 0.433735 0.433735 0.433735 0.019658 4 \n", + "165 0.602975 0.56327 0.848178 0.848178 0.848178 0.13761 8 \n", + "167 0.626263 0.504541 0.686747 0.686747 0.686747 0.097575 8 \n", + "169 0.628294 0.584951 0.778000 0.778000 0.778000 0.184543 8 \n", + "\n", + " short_name class_weights \n", + "2 True {0: 0.497, 1: 0.503} \n", + "3 True {0: 0.497, 1: 0.503} \n", + "5 True {0: 0.497, 1: 0.503} \n", + "6 True {0: 0.497, 1: 0.503} \n", + "10 True {0: 0.497, 1: 0.503} \n", + "15 True {0: 0.497, 1: 0.503} \n", + "17 True {0: 0.497, 1: 0.503} \n", + "21 True {0: 0.497, 1: 0.503} \n", + "22 True {0: 0.497, 1: 0.503} \n", + "29 True {0: 0.497, 1: 0.503} \n", + "42 True {0: 0.497, 1: 0.503} \n", + "44 True {0: 0.497, 1: 0.503} \n", + "54 True {0: 0.497, 1: 0.503} \n", + "57 True {0: 0.497, 1: 0.503} \n", + "63 True {0: 0.497, 1: 0.503} \n", + "67 True {0: 0.497, 1: 0.503} \n", + "83 True {0: 0.497, 1: 0.503} \n", + "84 True {0: 0.497, 1: 0.503} \n", + "86 True {0: 0.497, 1: 0.503} \n", + "101 True {0: 0.497, 1: 0.503} \n", + "103 True {0: 0.497, 1: 0.503} \n", + "105 True {0: 0.497, 1: 0.503} \n", + "106 True {0: 0.497, 1: 0.503} \n", + "113 True {0: 0.497, 1: 0.503} \n", + "114 True {0: 0.497, 1: 0.503} \n", + "134 True {0: 0.497, 1: 0.503} \n", + "137 True {0: 0.497, 1: 0.503} \n", + "139 True {0: 0.497, 1: 0.503} \n", + "140 True {0: 0.497, 1: 0.503} \n", + "150 True {0: 0.497, 1: 0.503} \n", + "155 True {0: 0.497, 1: 0.503} \n", + "157 True {0: 0.497, 1: 0.503} \n", + "165 True {0: 0.497, 1: 0.503} \n", + "167 True {0: 0.497, 1: 0.503} \n", + "169 True {0: 0.497, 1: 0.503} " + ] + }, + "execution_count": 29, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "compiled_results.query('class_weights != False')" ] }, { "cell_type": "code", - "execution_count": 86, + "execution_count": 6, "metadata": {}, "outputs": [ { @@ -204,8 +989,8 @@ " \n", " NR-AR\n", " 8\n", - " 10\n", - " False\n", + " 10\n", + " False\n", " False\n", " 500.0\n", " 0.0\n", @@ -231,6 +1016,30 @@ " \n", " \n", " True\n", + " 500.0\n", + " NaN\n", + " NaN\n", + " 1\n", + " 0.532622\n", + " NaN\n", + " NaN\n", + " 1\n", + " 0.547392\n", + " NaN\n", + " ...\n", + " NaN\n", + " 1\n", + " 0.967936\n", + " NaN\n", + " NaN\n", + " 1\n", + " 0.099887\n", + " NaN\n", + " NaN\n", + " 1\n", + " \n", + " \n", + " True\n", " False\n", " 500.0\n", " 0.0\n", @@ -281,7 +1090,7 @@ " 3\n", " \n", " \n", - " 100\n", + " 100\n", " False\n", " False\n", " 500.0\n", @@ -307,31 +1116,6 @@ " 1\n", " \n", " \n", - " True\n", - " False\n", - " 500.0\n", - " 0.0\n", - " 0.0\n", - " 2\n", - " 0.508993\n", - " 0.010737\n", - " 0.007592\n", - " 2\n", - " 0.251298\n", - " 0.039039\n", - " ...\n", - " 0.047000\n", - " 2\n", - " 0.303000\n", - " 0.066468\n", - " 0.047000\n", - " 2\n", - " 0.001413\n", - " 0.001648\n", - " 0.001165\n", - " 2\n", - " \n", - " \n", " ...\n", " ...\n", " ...\n", @@ -366,26 +1150,26 @@ " False\n", " True\n", " 500.0\n", - " NaN\n", - " NaN\n", - " 1\n", - " 0.536408\n", - " NaN\n", - " NaN\n", - " 1\n", - " 0.555386\n", - " NaN\n", + " 0.0\n", + " 0.0\n", + " 2\n", + " 0.514037\n", + " 0.031637\n", + " 0.022371\n", + " 2\n", + " 0.520741\n", + " 0.048995\n", " ...\n", - " NaN\n", - " 1\n", - " 0.972000\n", - " NaN\n", - " NaN\n", - " 1\n", - " 0.116385\n", - " NaN\n", - " NaN\n", - " 1\n", + " 0.013054\n", + " 2\n", + " 0.958946\n", + " 0.018461\n", + " 0.013054\n", + " 2\n", + " 0.046650\n", + " 0.098620\n", + " 0.069735\n", + " 2\n", " \n", " \n", " 16\n", @@ -494,7 +1278,7 @@ " \n", " \n", "\n", - "

80 rows × 28 columns

\n", + "

103 rows × 28 columns

\n", "" ], "text/plain": [ @@ -502,10 +1286,10 @@ " mean \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 500.0 \n", + " True 500.0 \n", " True False 500.0 \n", " 50 True False 500.0 \n", " 100 False False 500.0 \n", - " True False 500.0 \n", "... ... \n", "SR-ATAD5 8 6264 False True 500.0 \n", " 16 10 False False 500.0 \n", @@ -517,12 +1301,12 @@ " std sem \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 0.0 0.0 \n", + " True NaN NaN \n", " True False 0.0 0.0 \n", " 50 True False 0.0 0.0 \n", " 100 False False NaN NaN \n", - " True False 0.0 0.0 \n", "... ... ... \n", - "SR-ATAD5 8 6264 False True NaN NaN \n", + "SR-ATAD5 8 6264 False True 0.0 0.0 \n", " 16 10 False False 0.0 0.0 \n", " 100 False False NaN NaN \n", " 6000 False False NaN NaN \n", @@ -532,12 +1316,12 @@ " count \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 2 \n", + " True 1 \n", " True False 2 \n", " 50 True False 3 \n", " 100 False False 1 \n", - " True False 2 \n", "... ... \n", - "SR-ATAD5 8 6264 False True 1 \n", + "SR-ATAD5 8 6264 False True 2 \n", " 16 10 False False 2 \n", " 100 False False 1 \n", " 6000 False False 1 \n", @@ -547,12 +1331,12 @@ " mean \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 0.500000 \n", + " True 0.532622 \n", " True False 0.582031 \n", " 50 True False 0.591849 \n", " 100 False False 0.574122 \n", - " True False 0.508993 \n", "... ... \n", - "SR-ATAD5 8 6264 False True 0.536408 \n", + "SR-ATAD5 8 6264 False True 0.514037 \n", " 16 10 False False 0.500000 \n", " 100 False False 0.495825 \n", " 6000 False False 0.495842 \n", @@ -562,12 +1346,12 @@ " std \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 0.000000 \n", + " True NaN \n", " True False 0.019392 \n", " 50 True False 0.073020 \n", " 100 False False NaN \n", - " True False 0.010737 \n", "... ... \n", - "SR-ATAD5 8 6264 False True NaN \n", + "SR-ATAD5 8 6264 False True 0.031637 \n", " 16 10 False False 0.000000 \n", " 100 False False NaN \n", " 6000 False False NaN \n", @@ -577,12 +1361,12 @@ " sem \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 0.000000 \n", + " True NaN \n", " True False 0.013712 \n", " 50 True False 0.042158 \n", " 100 False False NaN \n", - " True False 0.007592 \n", "... ... \n", - "SR-ATAD5 8 6264 False True NaN \n", + "SR-ATAD5 8 6264 False True 0.022371 \n", " 16 10 False False 0.000000 \n", " 100 False False NaN \n", " 6000 False False NaN \n", @@ -592,12 +1376,12 @@ " count \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 2 \n", + " True 1 \n", " True False 2 \n", " 50 True False 3 \n", " 100 False False 1 \n", - " True False 2 \n", "... ... \n", - "SR-ATAD5 8 6264 False True 1 \n", + "SR-ATAD5 8 6264 False True 2 \n", " 16 10 False False 2 \n", " 100 False False 1 \n", " 6000 False False 1 \n", @@ -607,12 +1391,12 @@ " mean \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 0.490056 \n", + " True 0.547392 \n", " True False 0.397781 \n", " 50 True False 0.378473 \n", " 100 False False 0.562315 \n", - " True False 0.251298 \n", "... ... \n", - "SR-ATAD5 8 6264 False True 0.555386 \n", + "SR-ATAD5 8 6264 False True 0.520741 \n", " 16 10 False False 0.489273 \n", " 100 False False 0.487179 \n", " 6000 False False 0.488229 \n", @@ -622,12 +1406,12 @@ " std \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 0.000368 \n", + " True NaN \n", " True False 0.022152 \n", " 50 True False 0.064113 \n", " 100 False False NaN \n", - " True False 0.039039 \n", "... ... \n", - "SR-ATAD5 8 6264 False True NaN \n", + "SR-ATAD5 8 6264 False True 0.048995 \n", " 16 10 False False 0.001476 \n", " 100 False False NaN \n", " 6000 False False NaN \n", @@ -637,10 +1421,10 @@ " ... \n", "target num_epochs num_train_points random_undersample short_name ... \n", "NR-AR 8 10 False False ... \n", + " True ... \n", " True False ... \n", " 50 True False ... \n", " 100 False False ... \n", - " True False ... \n", "... ... \n", "SR-ATAD5 8 6264 False True ... \n", " 16 10 False False ... \n", @@ -652,12 +1436,12 @@ " sem \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 0.001000 \n", + " True NaN \n", " True False 0.035585 \n", " 50 True False 0.067927 \n", " 100 False False NaN \n", - " True False 0.047000 \n", "... ... \n", - "SR-ATAD5 8 6264 False True NaN \n", + "SR-ATAD5 8 6264 False True 0.013054 \n", " 16 10 False False 0.004000 \n", " 100 False False NaN \n", " 6000 False False NaN \n", @@ -667,12 +1451,12 @@ " count \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 2 \n", + " True 1 \n", " True False 2 \n", " 50 True False 3 \n", " 100 False False 1 \n", - " True False 2 \n", "... ... \n", - "SR-ATAD5 8 6264 False True 1 \n", + "SR-ATAD5 8 6264 False True 2 \n", " 16 10 False False 2 \n", " 100 False False 1 \n", " 6000 False False 1 \n", @@ -682,12 +1466,12 @@ " mean \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 0.961000 \n", + " True 0.967936 \n", " True False 0.549585 \n", " 50 True False 0.520270 \n", " 100 False False 0.936000 \n", - " True False 0.303000 \n", "... ... \n", - "SR-ATAD5 8 6264 False True 0.972000 \n", + "SR-ATAD5 8 6264 False True 0.958946 \n", " 16 10 False False 0.958000 \n", " 100 False False 0.950000 \n", " 6000 False False 0.954000 \n", @@ -697,12 +1481,12 @@ " std \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 0.001414 \n", + " True NaN \n", " True False 0.050325 \n", " 50 True False 0.117653 \n", " 100 False False NaN \n", - " True False 0.066468 \n", "... ... \n", - "SR-ATAD5 8 6264 False True NaN \n", + "SR-ATAD5 8 6264 False True 0.018461 \n", " 16 10 False False 0.005657 \n", " 100 False False NaN \n", " 6000 False False NaN \n", @@ -712,12 +1496,12 @@ " sem \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 0.001000 \n", + " True NaN \n", " True False 0.035585 \n", " 50 True False 0.067927 \n", " 100 False False NaN \n", - " True False 0.047000 \n", "... ... \n", - "SR-ATAD5 8 6264 False True NaN \n", + "SR-ATAD5 8 6264 False True 0.013054 \n", " 16 10 False False 0.004000 \n", " 100 False False NaN \n", " 6000 False False NaN \n", @@ -727,12 +1511,12 @@ " count \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 2 \n", + " True 1 \n", " True False 2 \n", " 50 True False 3 \n", " 100 False False 1 \n", - " True False 2 \n", "... ... \n", - "SR-ATAD5 8 6264 False True 1 \n", + "SR-ATAD5 8 6264 False True 2 \n", " 16 10 False False 2 \n", " 100 False False 1 \n", " 6000 False False 1 \n", @@ -742,12 +1526,12 @@ " mean \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 0.000000 \n", + " True 0.099887 \n", " True False 0.026359 \n", " 50 True False 0.026997 \n", " 100 False False 0.125492 \n", - " True False 0.001413 \n", "... ... \n", - "SR-ATAD5 8 6264 False True 0.116385 \n", + "SR-ATAD5 8 6264 False True 0.046650 \n", " 16 10 False False 0.000000 \n", " 100 False False -0.013623 \n", " 6000 False False -0.013394 \n", @@ -757,12 +1541,12 @@ " std \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 0.000000 \n", + " True NaN \n", " True False 0.002320 \n", " 50 True False 0.021669 \n", " 100 False False NaN \n", - " True False 0.001648 \n", "... ... \n", - "SR-ATAD5 8 6264 False True NaN \n", + "SR-ATAD5 8 6264 False True 0.098620 \n", " 16 10 False False 0.000000 \n", " 100 False False NaN \n", " 6000 False False NaN \n", @@ -772,12 +1556,12 @@ " sem \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 0.000000 \n", + " True NaN \n", " True False 0.001641 \n", " 50 True False 0.012511 \n", " 100 False False NaN \n", - " True False 0.001165 \n", "... ... \n", - "SR-ATAD5 8 6264 False True NaN \n", + "SR-ATAD5 8 6264 False True 0.069735 \n", " 16 10 False False 0.000000 \n", " 100 False False NaN \n", " 6000 False False NaN \n", @@ -787,21 +1571,21 @@ " count \n", "target num_epochs num_train_points random_undersample short_name \n", "NR-AR 8 10 False False 2 \n", + " True 1 \n", " True False 2 \n", " 50 True False 3 \n", " 100 False False 1 \n", - " True False 2 \n", "... ... \n", - "SR-ATAD5 8 6264 False True 1 \n", + "SR-ATAD5 8 6264 False True 2 \n", " 16 10 False False 2 \n", " 100 False False 1 \n", " 6000 False False 1 \n", " 6264 False False 1 \n", "\n", - "[80 rows x 28 columns]" + "[103 rows x 28 columns]" ] }, - "execution_count": 86, + "execution_count": 6, "metadata": {}, "output_type": "execute_result" } @@ -812,7 +1596,7 @@ }, { "cell_type": "code", - "execution_count": 82, + "execution_count": 7, "metadata": {}, "outputs": [ { @@ -882,7 +1666,7 @@ " False\n", " \n", " \n", - " 9\n", + " 11\n", " SR-ATAD5\n", " 10\n", " 500\n", @@ -897,7 +1681,7 @@ " False\n", " \n", " \n", - " 40\n", + " 55\n", " SR-ATAD5\n", " 100\n", " 500\n", @@ -912,7 +1696,7 @@ " False\n", " \n", " \n", - " 51\n", + " 68\n", " SR-ARE\n", " 100\n", " 500\n", @@ -927,7 +1711,7 @@ " False\n", " \n", " \n", - " 53\n", + " 71\n", " NR-PPAR-gamma\n", " 6264\n", " 500\n", @@ -942,7 +1726,7 @@ " False\n", " \n", " \n", - " 58\n", + " 77\n", " SR-ATAD5\n", " 6264\n", " 500\n", @@ -957,7 +1741,7 @@ " False\n", " \n", " \n", - " 62\n", + " 81\n", " SR-ARE\n", " 10\n", " 500\n", @@ -972,7 +1756,7 @@ " False\n", " \n", " \n", - " 70\n", + " 92\n", " SR-ARE\n", " 6264\n", " 500\n", @@ -987,7 +1771,7 @@ " False\n", " \n", " \n", - " 96\n", + " 126\n", " SR-ATAD5\n", " 6000\n", " 500\n", @@ -1002,7 +1786,7 @@ " False\n", " \n", " \n", - " 101\n", + " 133\n", " NR-PPAR-gamma\n", " 100\n", " 500\n", @@ -1017,7 +1801,7 @@ " False\n", " \n", " \n", - " 104\n", + " 136\n", " NR-PPAR-gamma\n", " 6000\n", " 500\n", @@ -1039,47 +1823,47 @@ " target num_train_points num_test_points random_undersample \\\n", "1 SR-ARE 6000 500 False \n", "2 SR-ATAD5 10 500 False \n", - "9 SR-ATAD5 10 500 False \n", - "40 SR-ATAD5 100 500 False \n", - "51 SR-ARE 100 500 False \n", - "53 NR-PPAR-gamma 6264 500 False \n", - "58 SR-ATAD5 6264 500 False \n", - "62 SR-ARE 10 500 False \n", - "70 SR-ARE 6264 500 False \n", - "96 SR-ATAD5 6000 500 False \n", - "101 NR-PPAR-gamma 100 500 False \n", - "104 NR-PPAR-gamma 6000 500 False \n", + "11 SR-ATAD5 10 500 False \n", + "55 SR-ATAD5 100 500 False \n", + "68 SR-ARE 100 500 False \n", + "71 NR-PPAR-gamma 6264 500 False \n", + "77 SR-ATAD5 6264 500 False \n", + "81 SR-ARE 10 500 False \n", + "92 SR-ARE 6264 500 False \n", + "126 SR-ATAD5 6000 500 False \n", + "133 NR-PPAR-gamma 100 500 False \n", + "136 NR-PPAR-gamma 6000 500 False \n", "\n", " roc_auc f1_macro f1_micro accuracy acc_macro kappa num_epochs \\\n", "1 0.556047 0.564374 0.824 0.824 0.824 0.142334 16 \n", "2 0.500000 0.490316 0.962 0.962 0.962 0.000000 16 \n", - "9 0.500000 0.488229 0.954 0.954 0.954 0.000000 16 \n", - "40 0.495825 0.487179 0.950 0.950 0.950 -0.013623 16 \n", - "51 0.498818 0.457701 0.844 0.844 0.844 -0.003964 16 \n", - "53 0.500000 0.493414 0.974 0.974 0.974 0.000000 16 \n", - "58 0.517682 0.522340 0.948 0.948 0.948 0.058517 16 \n", - "62 0.500000 0.457112 0.842 0.842 0.842 0.000000 16 \n", - "70 0.543922 0.549043 0.822 0.822 0.822 0.111776 16 \n", - "96 0.495842 0.488229 0.954 0.954 0.954 -0.013394 16 \n", - "101 0.498973 0.492901 0.972 0.972 0.972 -0.003728 16 \n", - "104 0.496933 0.492901 0.972 0.972 0.972 -0.009518 16 \n", + "11 0.500000 0.488229 0.954 0.954 0.954 0.000000 16 \n", + "55 0.495825 0.487179 0.950 0.950 0.950 -0.013623 16 \n", + "68 0.498818 0.457701 0.844 0.844 0.844 -0.003964 16 \n", + "71 0.500000 0.493414 0.974 0.974 0.974 0.000000 16 \n", + "77 0.517682 0.522340 0.948 0.948 0.948 0.058517 16 \n", + "81 0.500000 0.457112 0.842 0.842 0.842 0.000000 16 \n", + "92 0.543922 0.549043 0.822 0.822 0.822 0.111776 16 \n", + "126 0.495842 0.488229 0.954 0.954 0.954 -0.013394 16 \n", + "133 0.498973 0.492901 0.972 0.972 0.972 -0.003728 16 \n", + "136 0.496933 0.492901 0.972 0.972 0.972 -0.009518 16 \n", "\n", " short_name \n", "1 False \n", "2 False \n", - "9 False \n", - "40 False \n", - "51 False \n", - "53 False \n", - "58 False \n", - "62 False \n", - "70 False \n", - "96 False \n", - "101 False \n", - "104 False " + "11 False \n", + "55 False \n", + "68 False \n", + "71 False \n", + "77 False \n", + "81 False \n", + "92 False \n", + "126 False \n", + "133 False \n", + "136 False " ] }, - "execution_count": 82, + "execution_count": 7, "metadata": {}, "output_type": "execute_result" } @@ -1092,7 +1876,7 @@ }, { "cell_type": "code", - "execution_count": 91, + "execution_count": 8, "metadata": {}, "outputs": [ { @@ -1132,7 +1916,7 @@ " \n", " \n", " \n", - " 16\n", + " 20\n", " SR-ARE\n", " 6264\n", " 500\n", @@ -1147,7 +1931,7 @@ " True\n", " \n", " \n", - " 17\n", + " 21\n", " SR-ARE\n", " 100\n", " 500\n", @@ -1162,7 +1946,7 @@ " False\n", " \n", " \n", - " 30\n", + " 38\n", " SR-ARE\n", " 6000\n", " 500\n", @@ -1177,7 +1961,22 @@ " True\n", " \n", " \n", - " 42\n", + " 57\n", + " SR-ARE\n", + " 6000\n", + " 500\n", + " False\n", + " 0.558866\n", + " 0.570116\n", + " 0.848000\n", + " 0.848000\n", + " 0.848000\n", + " 0.160332\n", + " 8\n", + " True\n", + " \n", + " \n", + " 58\n", " SR-ARE\n", " 10\n", " 500\n", @@ -1192,7 +1991,7 @@ " False\n", " \n", " \n", - " 47\n", + " 63\n", " SR-ARE\n", " 10\n", " 500\n", @@ -1207,7 +2006,7 @@ " True\n", " \n", " \n", - " 60\n", + " 79\n", " SR-ARE\n", " 100\n", " 500\n", @@ -1222,7 +2021,7 @@ " True\n", " \n", " \n", - " 63\n", + " 82\n", " SR-ARE\n", " 100\n", " 500\n", @@ -1237,7 +2036,37 @@ " False\n", " \n", " \n", - " 81\n", + " 100\n", + " SR-ARE\n", + " 6264\n", + " 500\n", + " False\n", + " 0.545074\n", + " 0.550822\n", + " 0.834000\n", + " 0.834000\n", + " 0.834000\n", + " 0.119270\n", + " 8\n", + " True\n", + " \n", + " \n", + " 105\n", + " SR-ARE\n", + " 100\n", + " 500\n", + " False\n", + " 0.546884\n", + " 0.550562\n", + " 0.824000\n", + " 0.824000\n", + " 0.824000\n", + " 0.102444\n", + " 8\n", + " True\n", + " \n", + " \n", + " 108\n", " SR-ARE\n", " 6264\n", " 500\n", @@ -1252,7 +2081,22 @@ " False\n", " \n", " \n", - " 95\n", + " 121\n", + " SR-ARE\n", + " 10\n", + " 500\n", + " False\n", + " 0.500000\n", + " 0.458198\n", + " 0.845691\n", + " 0.845691\n", + " 0.845691\n", + " 0.000000\n", + " 8\n", + " True\n", + " \n", + " \n", + " 124\n", " SR-ARE\n", " 50\n", " 500\n", @@ -1267,7 +2111,7 @@ " False\n", " \n", " \n", - " 97\n", + " 127\n", " SR-ARE\n", " 10\n", " 500\n", @@ -1286,32 +2130,40 @@ "" ], "text/plain": [ - " target num_train_points num_test_points random_undersample roc_auc \\\n", - "16 SR-ARE 6264 500 False 0.529020 \n", - "17 SR-ARE 100 500 True 0.540784 \n", - "30 SR-ARE 6000 500 False 0.537862 \n", - "42 SR-ARE 10 500 True 0.528685 \n", - "47 SR-ARE 10 500 False 0.500000 \n", - "60 SR-ARE 100 500 False 0.526874 \n", - "63 SR-ARE 100 500 False 0.505711 \n", - "81 SR-ARE 6264 500 False 0.555436 \n", - "95 SR-ARE 50 500 True 0.530885 \n", - "97 SR-ARE 10 500 False 0.500000 \n", + " target num_train_points num_test_points random_undersample roc_auc \\\n", + "20 SR-ARE 6264 500 False 0.529020 \n", + "21 SR-ARE 100 500 True 0.540784 \n", + "38 SR-ARE 6000 500 False 0.537862 \n", + "57 SR-ARE 6000 500 False 0.558866 \n", + "58 SR-ARE 10 500 True 0.528685 \n", + "63 SR-ARE 10 500 False 0.500000 \n", + "79 SR-ARE 100 500 False 0.526874 \n", + "82 SR-ARE 100 500 False 0.505711 \n", + "100 SR-ARE 6264 500 False 0.545074 \n", + "105 SR-ARE 100 500 False 0.546884 \n", + "108 SR-ARE 6264 500 False 0.555436 \n", + "121 SR-ARE 10 500 False 0.500000 \n", + "124 SR-ARE 50 500 True 0.530885 \n", + "127 SR-ARE 10 500 False 0.500000 \n", "\n", - " f1_macro f1_micro accuracy acc_macro kappa num_epochs short_name \n", - "16 0.526207 0.834000 0.834000 0.834000 0.081858 8 True \n", - "17 0.502664 0.630000 0.630000 0.630000 0.053224 8 False \n", - "30 0.538909 0.818000 0.818000 0.818000 0.101501 8 True \n", - "42 0.257810 0.258586 0.258586 0.258586 0.020130 8 False \n", - "47 0.463362 0.863454 0.863454 0.863454 0.000000 8 True \n", - "60 0.527847 0.802000 0.802000 0.802000 0.065403 8 True \n", - "63 0.482798 0.846000 0.846000 0.846000 0.017957 8 False \n", - "81 0.564973 0.842000 0.842000 0.842000 0.148927 8 False \n", - "95 0.457732 0.548000 0.548000 0.548000 0.031489 8 False \n", - "97 0.458198 0.845691 0.845691 0.845691 0.000000 8 False " + " f1_macro f1_micro accuracy acc_macro kappa num_epochs short_name \n", + "20 0.526207 0.834000 0.834000 0.834000 0.081858 8 True \n", + "21 0.502664 0.630000 0.630000 0.630000 0.053224 8 False \n", + "38 0.538909 0.818000 0.818000 0.818000 0.101501 8 True \n", + "57 0.570116 0.848000 0.848000 0.848000 0.160332 8 True \n", + "58 0.257810 0.258586 0.258586 0.258586 0.020130 8 False \n", + "63 0.463362 0.863454 0.863454 0.863454 0.000000 8 True \n", + "79 0.527847 0.802000 0.802000 0.802000 0.065403 8 True \n", + "82 0.482798 0.846000 0.846000 0.846000 0.017957 8 False \n", + "100 0.550822 0.834000 0.834000 0.834000 0.119270 8 True \n", + "105 0.550562 0.824000 0.824000 0.824000 0.102444 8 True \n", + "108 0.564973 0.842000 0.842000 0.842000 0.148927 8 False \n", + "121 0.458198 0.845691 0.845691 0.845691 0.000000 8 True \n", + "124 0.457732 0.548000 0.548000 0.548000 0.031489 8 False \n", + "127 0.458198 0.845691 0.845691 0.845691 0.000000 8 False " ] }, - "execution_count": 91, + "execution_count": 8, "metadata": {}, "output_type": "execute_result" } @@ -1324,7 +2176,7 @@ }, { "cell_type": "code", - "execution_count": 84, + "execution_count": 9, "metadata": {}, "outputs": [ { @@ -1364,7 +2216,7 @@ " \n", " \n", " \n", - " 22\n", + " 27\n", " SR-ATAD5\n", " 6264\n", " 500\n", @@ -1379,7 +2231,7 @@ " False\n", " \n", " \n", - " 25\n", + " 31\n", " SR-ATAD5\n", " 100\n", " 500\n", @@ -1394,7 +2246,7 @@ " False\n", " \n", " \n", - " 37\n", + " 50\n", " SR-ATAD5\n", " 10\n", " 500\n", @@ -1409,7 +2261,7 @@ " False\n", " \n", " \n", - " 77\n", + " 102\n", " SR-ATAD5\n", " 6000\n", " 500\n", @@ -1428,20 +2280,20 @@ "" ], "text/plain": [ - " target num_train_points num_test_points random_undersample roc_auc \\\n", - "22 SR-ATAD5 6264 500 False 0.5 \n", - "25 SR-ATAD5 100 500 False 0.5 \n", - "37 SR-ATAD5 10 500 False 0.5 \n", - "77 SR-ATAD5 6000 500 False 0.5 \n", + " target num_train_points num_test_points random_undersample roc_auc \\\n", + "27 SR-ATAD5 6264 500 False 0.5 \n", + "31 SR-ATAD5 100 500 False 0.5 \n", + "50 SR-ATAD5 10 500 False 0.5 \n", + "102 SR-ATAD5 6000 500 False 0.5 \n", "\n", - " f1_macro f1_micro accuracy acc_macro kappa num_epochs short_name \n", - "22 0.491353 0.966000 0.966000 0.966000 0.0 4 False \n", - "25 0.487179 0.950000 0.950000 0.950000 0.0 4 False \n", - "37 0.484404 0.939502 0.939502 0.939502 0.0 4 False \n", - "77 0.488229 0.954000 0.954000 0.954000 0.0 4 False " + " f1_macro f1_micro accuracy acc_macro kappa num_epochs short_name \n", + "27 0.491353 0.966000 0.966000 0.966000 0.0 4 False \n", + "31 0.487179 0.950000 0.950000 0.950000 0.0 4 False \n", + "50 0.484404 0.939502 0.939502 0.939502 0.0 4 False \n", + "102 0.488229 0.954000 0.954000 0.954000 0.0 4 False " ] }, - "execution_count": 84, + "execution_count": 9, "metadata": {}, "output_type": "execute_result" } @@ -1452,6 +2304,20 @@ "compiled_results.loc[(compiled_results['num_epochs'] == 4)]" ] }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, { "cell_type": "code", "execution_count": null, diff --git a/experiments/03_classification/tox21/run_experiments.py b/experiments/03_classification/tox21/run_experiments.py index 2a5709bc..bf6f88db 100644 --- a/experiments/03_classification/tox21/run_experiments.py +++ b/experiments/03_classification/tox21/run_experiments.py @@ -45,7 +45,7 @@ def get_timestr(): } -def run_experiment(target, num_train_points, random_undersample, num_test_points, seed): +def run_experiment(target, num_train_points, random_undersample, num_test_points, seed, n_epochs=4): tox21_tasks, tox21_datasets, transformers = load_tox21(seed=seed, reload=False) train_dataset, valid_dataset, test_dataset = tox21_datasets @@ -63,18 +63,18 @@ def run_experiment(target, num_train_points, random_undersample, num_test_points test_ids = np.random.choice(np.arange(len(X_test)), num_test_points, replace=False) X_train = X_train[train_ids] - y_train = y_train[train_ids] + y_train = y_train[train_ids].astype(int) X_test = X_test[test_ids] - y_test = y_test[test_ids] - n_epochs = 8 - + y_test = y_test[test_ids].astype(int) + class_weights = {0: 0.497, 1: 1 - 0.497} tuner = Tuner(n_epochs=n_epochs, learning_rate_multiplier=0.02, wandb_sync=False) classifier = GPTClassifier( target, tuner=tuner, save_valid_file=True, querier_settings={"max_tokens": 10}, + class_weights=class_weights, ) classifier.fit(X_train, y_train) @@ -94,6 +94,7 @@ def run_experiment(target, num_train_points, random_undersample, num_test_points "n_epochs": n_epochs, "short_name": True, **results, + "class_weights": class_weights, } timestr = get_timestr() @@ -113,10 +114,10 @@ def get_grid(random_undersample): if __name__ == "__main__": for seed in range(3): - seed = seed + 54535 + seed = seed + 46756 for random_undersample in [True, False][::-1]: for target in list(name_mapping.keys())[::-1]: - for num_train_points in get_grid(random_undersample)[::-1]: + for num_train_points in get_grid(random_undersample): try: run_experiment(target, num_train_points, random_undersample, 500, seed) time.sleep(60) diff --git a/experiments/03_classification/tox21/tox21.csv b/experiments/03_classification/tox21/tox21.csv new file mode 100644 index 00000000..5382a57f --- /dev/null +++ b/experiments/03_classification/tox21/tox21.csv @@ -0,0 +1,7832 @@ +NR-AR,NR-AR-LBD,NR-AhR,NR-Aromatase,NR-ER,NR-ER-LBD,NR-PPAR-gamma,SR-ARE,SR-ATAD5,SR-HSE,SR-MMP,SR-p53,mol_id,smiles +0,0,1,,,0,0,1,0,0,0,0,TOX3021,CCOc1ccc2nc(S(N)(=O)=O)sc2c1 +0,0,0,0,0,0,0,,0,,0,0,TOX3020,CCN1C(=O)NC(c2ccccc2)C1=O +,,,,,,,0,,0,,,TOX3024,CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C +0,0,0,0,0,0,0,,0,,0,0,TOX3027,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C +0,0,0,0,0,0,0,0,0,0,0,0,TOX20800,CC(O)(P(=O)(O)O)P(=O)(O)O +0,0,0,0,0,0,0,,0,0,0,0,TOX5110,CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C +0,0,0,0,0,0,0,0,0,0,0,0,TOX6619,O=S(=O)(Cl)c1ccccc1 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[ + "from deepchem.molnet import load_tox21\n", + "import numpy as np\n", + "from gptchem.tuner import Tuner\n", + "from gptchem.gpt_classifier import GPTClassifier\n", + "\n", + "from imblearn.under_sampling import RandomUnderSampler\n", + "from pubchempy import get_compounds" + ] + }, + { + "cell_type": "code", + "execution_count": 32, + "metadata": {}, + "outputs": [], + "source": [ + "# get the name for a SMILES using pubchempy\n", + "\n", + "def get_name(smiles):\n", + " try:\n", + " return get_compounds(smiles, 'smiles')[0].iupac_name\n", + " except:\n", + " return smiles" + ] + }, + { + "cell_type": "code", + "execution_count": 33, + "metadata": {}, + "outputs": [], + "source": [ + "tox21_tasks, tox21_datasets, transformers = load_tox21(seed=21, reload=False)" + ] + }, + { + "cell_type": "code", + "execution_count": 39, + "metadata": {}, + "outputs": [], + "source": [ + "train_dataset, valid_dataset, test_dataset = tox21_datasets\n", + "\n", + "X_train, y_train = train_dataset.ids, train_dataset.y[:, -1]\n", + "X_test, y_test = test_dataset.ids, test_dataset.y[:, -1]\n" + ] + }, + { + "cell_type": "code", + "execution_count": 34, + "metadata": {}, + "outputs": [], + "source": [ + "train_names = [get_name(smiles) for smiles in X_train]\n", + "test_names = [get_name(smiles) for smiles in X_test]" + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "'C=C(C)C(=O)OCCCCCCCCCCCCC'" + ] + }, + "execution_count": 26, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "X_train[0]" + ] + }, + { + "cell_type": "code", + "execution_count": 35, + "metadata": {}, + "outputs": [], + "source": [ + "train_indices = np.random.choice(len(X_train), size=6000, replace=False)" + ] + }, + { + "cell_type": "code", + "execution_count": 36, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "261.0" + ] + }, + "execution_count": 36, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "y_train[train_indices].sum()" + ] + }, + { + "cell_type": "code", + "execution_count": 89, + "metadata": {}, + "outputs": [], + "source": [ + "sampler = RandomUnderSampler(random_state=42)\n", + "X_train, y_train = sampler.fit_resample(X_train[train_indices].reshape(-1,1), y_train[train_indices].reshape(-1, 1))" + ] + }, + { + "cell_type": "code", + "execution_count": 41, + "metadata": {}, + "outputs": [], + "source": [ + "# X_train = np.array(train_names)[train_indices]\n", + "# y_train = y_train[train_indices]" + ] + }, + { + "cell_type": "code", + "execution_count": 45, + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd" + ] + }, + { + "cell_type": "code", + "execution_count": 92, + "metadata": {}, + "outputs": [], + "source": [ + "df_train = pd.DataFrame({'names': X_train.flatten(), 'label': y_train.flatten()})\n", + "df_train = df_train.dropna(subset=['names'])\n", + "\n", + "\n", + "df_test = pd.DataFrame({'names': X_test, 'label': y_test})\n", + "df_test = df_test.dropna(subset=['names'])" + ] + }, + { + "cell_type": "code", + "execution_count": 93, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "521" + ] + }, + "execution_count": 93, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "len(df_train)" + ] + }, + { + "cell_type": "code", + "execution_count": 94, + "metadata": {}, + "outputs": [], + "source": [ + "classifier = GPTClassifier(\n", + " 'activity', \n", + " tuner=Tuner(n_epochs=4, learning_rate_multiplier=0.02)\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": 95, + "metadata": {}, + "outputs": [], + "source": [ + "X_train = X_train.flatten()" + ] + }, + { + "cell_type": "code", + "execution_count": 96, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Upload progress: 100%|██████████| 58.7k/58.7k [00:00<00:00, 102Mit/s]\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Uploaded file from /Users/kevinmaikjablonka/git/kjappelbaum/gptchem/experiments/03_classification/tox21/out/20231006_083128/train.jsonl: file-7o5T63H0g3B6BcItMCTp23eH\n" + ] + }, + { + "ename": "ValueError", + "evalue": "Fine tuning failed. Result: {\n \"object\": \"fine-tune\",\n \"id\": \"ft-3SuVEwP4iTSBcdm0i0FBWe0l\",\n \"hyperparams\": {\n \"n_epochs\": 4,\n \"batch_size\": null,\n \"prompt_loss_weight\": 0.01,\n \"learning_rate_multiplier\": 0.02\n },\n \"organization_id\": \"org-eRwftHUvPVthUUPGPm4T2j0U\",\n \"model\": \"ada\",\n \"training_files\": [\n {\n \"object\": \"file\",\n \"id\": \"file-7o5T63H0g3B6BcItMCTp23eH\",\n \"purpose\": \"fine-tune\",\n \"filename\": \"/Users/kevinmaikjablonka/git/kjappelbaum/gptchem/experiments/03_classification/tox21/out/20231006_083128/train.jsonl\",\n \"bytes\": 58712,\n \"created_at\": 1696573895,\n \"status\": \"uploaded\",\n \"status_details\": null\n }\n ],\n \"validation_files\": [],\n \"result_files\": [],\n \"created_at\": 1696573895,\n \"updated_at\": 1696573895,\n \"status\": \"pending\",\n \"fine_tuned_model\": null,\n \"events\": [\n {\n \"object\": \"fine-tune-event\",\n \"level\": \"info\",\n \"message\": \"Created fine-tune: ft-3SuVEwP4iTSBcdm0i0FBWe0l\",\n \"created_at\": 1696573895\n }\n ]\n}.", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mValueError\u001b[0m Traceback (most recent call last)", + "\u001b[1;32m/Users/kevinmaikjablonka/git/kjappelbaum/gptchem/experiments/03_classification/tox21/tune.ipynb Cell 17\u001b[0m line \u001b[0;36m1\n\u001b[0;32m----> 1\u001b[0m classifier\u001b[39m.\u001b[39;49mfit(df_train[\u001b[39m'\u001b[39;49m\u001b[39mnames\u001b[39;49m\u001b[39m'\u001b[39;49m]\u001b[39m.\u001b[39;49mvalues, df_train[\u001b[39m'\u001b[39;49m\u001b[39mlabel\u001b[39;49m\u001b[39m'\u001b[39;49m]\u001b[39m.\u001b[39;49mastype(\u001b[39mint\u001b[39;49m)\u001b[39m.\u001b[39;49mvalues)\n", + "File \u001b[0;32m~/git/kjappelbaum/gptchem/src/gptchem/gpt_classifier.py:79\u001b[0m, in \u001b[0;36mGPTClassifier.fit\u001b[0;34m(self, X, y)\u001b[0m\n\u001b[1;32m 77\u001b[0m df \u001b[39m=\u001b[39m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39m_prepare_df(X, y)\n\u001b[1;32m 78\u001b[0m formatted \u001b[39m=\u001b[39m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39mformatter(df)\n\u001b[0;32m---> 79\u001b[0m tune_res \u001b[39m=\u001b[39m \u001b[39mself\u001b[39;49m\u001b[39m.\u001b[39;49mtuner(formatted)\n\u001b[1;32m 80\u001b[0m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39mmodel_name \u001b[39m=\u001b[39m tune_res[\u001b[39m\"\u001b[39m\u001b[39mmodel_name\u001b[39m\u001b[39m\"\u001b[39m]\n\u001b[1;32m 81\u001b[0m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39mtune_res \u001b[39m=\u001b[39m tune_res\n", + "File \u001b[0;32m~/git/kjappelbaum/gptchem/src/gptchem/tuner.py:220\u001b[0m, in \u001b[0;36mTuner.__call__\u001b[0;34m(self, train_df, validation_df)\u001b[0m\n\u001b[1;32m 217\u001b[0m \u001b[39mdef\u001b[39;00m \u001b[39m__call__\u001b[39m(\n\u001b[1;32m 218\u001b[0m \u001b[39mself\u001b[39m, train_df: pd\u001b[39m.\u001b[39mDataFrame, validation_df: Optional[pd\u001b[39m.\u001b[39mDataFrame] \u001b[39m=\u001b[39m \u001b[39mNone\u001b[39;00m\n\u001b[1;32m 219\u001b[0m ) \u001b[39m-\u001b[39m\u001b[39m>\u001b[39m \u001b[39mdict\u001b[39m:\n\u001b[0;32m--> 220\u001b[0m \u001b[39mreturn\u001b[39;00m \u001b[39mself\u001b[39;49m\u001b[39m.\u001b[39;49mtune(train_df, validation_df)\n", + "File \u001b[0;32m~/git/kjappelbaum/gptchem/src/gptchem/tuner.py:206\u001b[0m, in \u001b[0;36mTuner.tune\u001b[0;34m(self, train_df, validation_df)\u001b[0m\n\u001b[1;32m 203\u001b[0m logger\u001b[39m.\u001b[39mexception(\u001b[39m\"\u001b[39m\u001b[39mFine tuning failed.\u001b[39m\u001b[39m\"\u001b[39m)\n\u001b[1;32m 205\u001b[0m \u001b[39mif\u001b[39;00m modelname \u001b[39mis\u001b[39;00m \u001b[39mNone\u001b[39;00m:\n\u001b[0;32m--> 206\u001b[0m \u001b[39mraise\u001b[39;00m \u001b[39mValueError\u001b[39;00m(\u001b[39mf\u001b[39m\u001b[39m\"\u001b[39m\u001b[39mFine tuning failed. Result: \u001b[39m\u001b[39m{\u001b[39;00mresult\u001b[39m}\u001b[39;00m\u001b[39m.\u001b[39m\u001b[39m\"\u001b[39m)\n\u001b[1;32m 207\u001b[0m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39m_modelname \u001b[39m=\u001b[39m modelname\n\u001b[1;32m 208\u001b[0m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39m_ft_id \u001b[39m=\u001b[39m ft_id\n", + "\u001b[0;31mValueError\u001b[0m: Fine tuning failed. Result: {\n \"object\": \"fine-tune\",\n \"id\": \"ft-3SuVEwP4iTSBcdm0i0FBWe0l\",\n \"hyperparams\": {\n \"n_epochs\": 4,\n \"batch_size\": null,\n \"prompt_loss_weight\": 0.01,\n \"learning_rate_multiplier\": 0.02\n },\n \"organization_id\": \"org-eRwftHUvPVthUUPGPm4T2j0U\",\n \"model\": \"ada\",\n \"training_files\": [\n {\n \"object\": \"file\",\n \"id\": \"file-7o5T63H0g3B6BcItMCTp23eH\",\n \"purpose\": \"fine-tune\",\n \"filename\": \"/Users/kevinmaikjablonka/git/kjappelbaum/gptchem/experiments/03_classification/tox21/out/20231006_083128/train.jsonl\",\n \"bytes\": 58712,\n \"created_at\": 1696573895,\n \"status\": \"uploaded\",\n \"status_details\": null\n }\n ],\n \"validation_files\": [],\n \"result_files\": [],\n \"created_at\": 1696573895,\n \"updated_at\": 1696573895,\n \"status\": \"pending\",\n \"fine_tuned_model\": null,\n \"events\": [\n {\n \"object\": \"fine-tune-event\",\n \"level\": \"info\",\n \"message\": \"Created fine-tune: ft-3SuVEwP4iTSBcdm0i0FBWe0l\",\n \"created_at\": 1696573895\n }\n ]\n}." + ] + } + ], + "source": [ + "classifier.fit(df_train['names'].values, df_train['label'].astype(int).values)" + ] + }, + { + "cell_type": "code", + "execution_count": 76, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 76, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "classifier" + ] + }, + { + "cell_type": "code", + "execution_count": 85, + "metadata": {}, + "outputs": [], + "source": [ + "test_indices = np.random.choice(len(X_test), size=200, replace=False)" + ] + }, + { + "cell_type": "code", + "execution_count": 86, + "metadata": {}, + "outputs": [], + "source": [ + "preds = classifier.predict(df_test['names'].values[test_indices])" + ] + }, + { + "cell_type": "code", + "execution_count": 87, + "metadata": {}, + "outputs": [], + "source": [ + "from pycm import ConfusionMatrix" + ] + }, + { + "cell_type": "code", + "execution_count": 88, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Predict 0 1 \n", + "Actual\n", + "0 180 0 \n", + "\n", + "1 20 0 \n", + "\n", + "\n", + "\n", + "\n", + "\n", + "Overall Statistics : \n", + "\n", + "95% CI (0.85842,0.94158)\n", + "ACC Macro 0.9\n", + "ARI 0.0\n", + "AUNP 0.5\n", + "AUNU 0.5\n", + "Bangdiwala B 0.9\n", + "Bennett S 0.8\n", + "CBA 0.45\n", + "CSI None\n", + "Chi-Squared None\n", + "Chi-Squared DF 1\n", + "Conditional Entropy -0.0\n", + "Cramer V None\n", + "Cross Entropy -0.0\n", + "F1 Macro 0.47368\n", + "F1 Micro 0.9\n", + "FNR Macro 0.5\n", + "FNR Micro 0.1\n", + "FPR Macro 0.5\n", + "FPR Micro 0.1\n", + "Gwet AC1 0.8895\n", + "Hamming Loss 0.1\n", + "Joint Entropy 0.469\n", + "KL Divergence None\n", + "Kappa 0.0\n", + "Kappa 95% CI (-0.41578,0.41578)\n", + "Kappa No Prevalence 0.8\n", + "Kappa Standard Error 0.21213\n", + "Kappa Unbiased -0.05263\n", + "Krippendorff Alpha -0.05\n", + "Lambda A 0.0\n", + "Lambda B None\n", + "Mutual Information 0.0\n", + "NIR 0.9\n", + "Overall ACC 0.9\n", + "Overall CEN 0.2124\n", + "Overall J (0.9,0.45)\n", + "Overall MCC None\n", + "Overall MCEN 0.1661\n", + "Overall RACC 0.9\n", + "Overall RACCU 0.905\n", + "P-Value 0.55917\n", + "PPV Macro None\n", + "PPV Micro 0.9\n", + "Pearson C None\n", + "Phi-Squared None\n", + "RCI 0.0\n", + "RR 100.0\n", + "Reference Entropy 0.469\n", + "Response Entropy -0.0\n", + "SOA1(Landis & Koch) Slight\n", + "SOA2(Fleiss) Poor\n", + "SOA3(Altman) Poor\n", + "SOA4(Cicchetti) Poor\n", + "SOA5(Cramer) None\n", + "SOA6(Matthews) None\n", + "Scott PI -0.05263\n", + "Standard Error 0.02121\n", + "TNR Macro 0.5\n", + "TNR Micro 0.9\n", + "TPR Macro 0.5\n", + "TPR Micro 0.9\n", + "Zero-one Loss 20\n", + "\n", + "Class Statistics :\n", + "\n", + "Classes 0 1 \n", + "ACC(Accuracy) 0.9 0.9 \n", + "AGF(Adjusted F-score) 0.0 0.0 \n", + "AGM(Adjusted geometric mean) 0.0 0 \n", + "AM(Difference between automatic and manual classification) 20 -20 \n", + "AUC(Area under the ROC curve) 0.5 0.5 \n", + "AUCI(AUC value interpretation) Poor Poor \n", + "AUPR(Area under the PR curve) 0.95 None \n", + "BB(Braun-Blanquet similarity) 0.9 0.0 \n", + "BCD(Bray-Curtis dissimilarity) 0.05 0.05 \n", + "BM(Informedness or bookmaker informedness) 0.0 0.0 \n", + "CEN(Confusion entropy) 0.22358 0.0 \n", + "DOR(Diagnostic odds ratio) None None \n", + "DP(Discriminant power) None None \n", + "DPI(Discriminant power interpretation) None None \n", + "ERR(Error rate) 0.1 0.1 \n", + "F0.5(F0.5 score) 0.91837 0.0 \n", + "F1(F1 score - harmonic mean of precision and sensitivity) 0.94737 0.0 \n", + "F2(F2 score) 0.97826 0.0 \n", + "FDR(False discovery rate) 0.1 None \n", + "FN(False negative/miss/type 2 error) 0 20 \n", + "FNR(Miss rate or false negative rate) 0.0 1.0 \n", + "FOR(False omission rate) None 0.1 \n", + "FP(False positive/type 1 error/false alarm) 20 0 \n", + "FPR(Fall-out or false positive rate) 1.0 0.0 \n", + "G(G-measure geometric mean of precision and sensitivity) 0.94868 None \n", + "GI(Gini index) 0.0 0.0 \n", + "GM(G-mean geometric mean of specificity and sensitivity) 0.0 0.0 \n", + "HD(Hamming distance) 20 20 \n", + "IBA(Index of balanced accuracy) 0.0 0.0 \n", + "ICSI(Individual classification success index) 0.9 None \n", + "IS(Information score) 0.0 None \n", + "J(Jaccard index) 0.9 0.0 \n", + "LS(Lift score) 1.0 None \n", + "MCC(Matthews correlation coefficient) None None \n", + "MCCI(Matthews correlation coefficient interpretation) None None \n", + "MCEN(Modified confusion entropy) 0.33219 0.0 \n", + "MK(Markedness) None None \n", + "N(Condition negative) 20 180 \n", + "NLR(Negative likelihood ratio) None 1.0 \n", + "NLRI(Negative likelihood ratio interpretation) None Negligible \n", + "NPV(Negative predictive value) None 0.9 \n", + "OC(Overlap coefficient) 1.0 None \n", + "OOC(Otsuka-Ochiai coefficient) 0.94868 None \n", + "OP(Optimized precision) -0.1 -0.1 \n", + "P(Condition positive or support) 180 20 \n", + "PLR(Positive likelihood ratio) 1.0 None \n", + "PLRI(Positive likelihood ratio interpretation) Poor None \n", + "POP(Population) 200 200 \n", + "PPV(Precision or positive predictive value) 0.9 None \n", + "PRE(Prevalence) 0.9 0.1 \n", + "Q(Yule Q - coefficient of colligation) None None \n", + "QI(Yule Q interpretation) None None \n", + "RACC(Random accuracy) 0.9 0.0 \n", + "RACCU(Random accuracy unbiased) 0.9025 0.0025 \n", + "TN(True negative/correct rejection) 0 180 \n", + "TNR(Specificity or true negative rate) 0.0 1.0 \n", + "TON(Test outcome negative) 0 200 \n", + "TOP(Test outcome positive) 200 0 \n", + "TP(True positive/hit) 180 0 \n", + "TPR(Sensitivity, recall, hit rate, or true positive rate) 1.0 0.0 \n", + "Y(Youden index) 0.0 0.0 \n", + "dInd(Distance index) 1.0 1.0 \n", + "sInd(Similarity index) 0.29289 0.29289 \n", + "\n" + ] + } + ], + "source": [ + "print(ConfusionMatrix(actual_vector=df_test['label'].values[test_indices].astype(int), predict_vector=list(preds)))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "gptchem", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.16" + }, + "orig_nbformat": 4 + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/experiments/03_classification/tox21/utils.py b/experiments/03_classification/tox21/utils.py new file mode 100644 index 00000000..174c78f9 --- /dev/null +++ b/experiments/03_classification/tox21/utils.py @@ -0,0 +1,79 @@ +import rdkit +from rdkit import Chem +from rdkit.Chem.rdchem import HybridizationType +from rdkit.Chem.rdchem import BondType as BT +from rdkit.Chem import AllChem +from rdkit.Chem.Scaffolds.MurckoScaffold import MurckoScaffoldSmiles +from rdkit import RDLogger +from typing import List + +RDLogger.DisableLog("rdApp.*") + + +ATOM_LIST = list(range(1, 119)) +CHIRALITY_LIST = [ + Chem.rdchem.ChiralType.CHI_UNSPECIFIED, + Chem.rdchem.ChiralType.CHI_TETRAHEDRAL_CW, + Chem.rdchem.ChiralType.CHI_TETRAHEDRAL_CCW, + Chem.rdchem.ChiralType.CHI_OTHER, +] +BOND_LIST = [BT.SINGLE, BT.DOUBLE, BT.TRIPLE, BT.AROMATIC] +BONDDIR_LIST = [ + Chem.rdchem.BondDir.NONE, + Chem.rdchem.BondDir.ENDUPRIGHT, + Chem.rdchem.BondDir.ENDDOWNRIGHT, +] + + +def _generate_scaffold(smiles, include_chirality=False): + mol = Chem.MolFromSmiles(smiles) + scaffold = MurckoScaffoldSmiles(mol=mol, includeChirality=include_chirality) + return scaffold + + +def generate_scaffolds(smiles_list, log_every_n=1000): + scaffolds = {} + data_len = len(smiles_list) + print(data_len) + + print("About to generate scaffolds") + for ind, smiles in enumerate(smiles_list): + if ind % log_every_n == 0: + print("Generating scaffold %d/%d" % (ind, data_len)) + scaffold = _generate_scaffold(smiles) + if scaffold not in scaffolds: + scaffolds[scaffold] = [ind] + else: + scaffolds[scaffold].append(ind) + + # Sort from largest to smallest scaffold sets + scaffolds = {key: sorted(value) for key, value in scaffolds.items()} + scaffold_sets = [ + scaffold_set + for (scaffold, scaffold_set) in sorted( + scaffolds.items(), key=lambda x: (len(x[1]), x[1][0]), reverse=True + ) + ] + return scaffold_sets + + +def scaffold_split(smiles, valid_size, test_size, seed=None, log_every_n=1000): + train_size = 1.0 - valid_size - test_size + scaffold_sets = generate_scaffolds(smiles) + + train_cutoff = train_size * len(smiles) + valid_cutoff = (train_size + valid_size) * len(smiles) + train_inds: List[int] = [] + valid_inds: List[int] = [] + test_inds: List[int] = [] + + print("About to sort in scaffold sets") + for scaffold_set in scaffold_sets: + if len(train_inds) + len(scaffold_set) > train_cutoff: + if len(train_inds) + len(valid_inds) + len(scaffold_set) > valid_cutoff: + test_inds += scaffold_set + else: + valid_inds += scaffold_set + else: + train_inds += scaffold_set + return train_inds, valid_inds, test_inds diff --git a/experiments/14_data_on_the_internet/accuracy_slide_figure.pdf b/experiments/14_data_on_the_internet/accuracy_slide_figure.pdf new file mode 100644 index 00000000..6ff4f5a1 Binary files /dev/null and b/experiments/14_data_on_the_internet/accuracy_slide_figure.pdf differ diff --git a/experiments/14_data_on_the_internet/kappa_score_overview.pdf b/experiments/14_data_on_the_internet/kappa_score_overview.pdf new file mode 100644 index 00000000..915644b5 Binary files /dev/null and b/experiments/14_data_on_the_internet/kappa_score_overview.pdf differ diff --git a/experiments/14_data_on_the_internet/load_results.ipynb b/experiments/14_data_on_the_internet/load_results.ipynb new file mode 100644 index 00000000..3425aed3 --- /dev/null +++ b/experiments/14_data_on_the_internet/load_results.ipynb @@ -0,0 +1,660 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "%load_ext autoreload\n", + "%autoreload 2" + ] + }, + { + "cell_type": "code", + "execution_count": 66, + "metadata": {}, + "outputs": [], + "source": [ + "from glob import glob \n", + "from fastcore.xtras import load_pickle\n", + "import pandas as pd\n", + "\n", + "import matplotlib as mpl\n", + "import matplotlib.pyplot as plt\n", + "import matplotx\n", + "from scipy.stats import sem\n", + "from gptchem.plotsettings import *\n", + "from gptchem.plotutils import *\n", + "from gptchem.settings import ONE_COL_WIDTH_INCH, TWO_COL_GOLDEN_RATIO_HEIGHT_INCH, ONE_COL_GOLDEN_RATIO_HEIGHT_INCH\n" + ] + }, + { + "cell_type": "code", + "execution_count": 36, + "metadata": {}, + "outputs": [], + "source": [ + "results_before = glob(\"../03_classification/hea_single_vs_multiphase/out/**/*.pkl\")" + ] + }, + { + "cell_type": "code", + "execution_count": 37, + "metadata": {}, + "outputs": [], + "source": [ + "results_before = [load_pickle(f) for f in results_before]" + ] + }, + { + "cell_type": "code", + "execution_count": 38, + "metadata": {}, + "outputs": [], + "source": [ + "extracted_res = []\n", + "\n", + "for out in results_before:\n", + " res = {\n", + " \"base_model\": out[\"base_model\"],\n", + " \"train_size\": out[\"train_size\"],\n", + " \"test_size\": out[\"test_size\"],\n", + " \"n_epochs\": out[\"n_epochs\"],\n", + " \"learning_rate_multiplier\": out[\"learning_rate_multiplier\"],\n", + " \"frac_valid\": out[\"frac_valid\"],\n", + " \"accuracy\": out[\"accuracy\"],\n", + " \"f1_macro\": out[\"f1_macro\"],\n", + " \"f1_micro\": out[\"f1_micro\"],\n", + " \"kappa\": out[\"kappa\"],\n", + " }\n", + "\n", + " extracted_res.append(res)" + ] + }, + { + "cell_type": "code", + "execution_count": 39, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/var/folders/m9/_txh68y946s4pxy1x2wnd3lh0000gn/T/ipykernel_89641/4280451115.py:2: FutureWarning: ['base_model'] did not aggregate successfully. If any error is raised this will raise in a future version of pandas. Drop these columns/ops to avoid this warning.\n", + " extracted_res_grouped = extracted_res.groupby([\"train_size\"]).agg([\"mean\", \"std\", sem])\n" + ] + } + ], + "source": [ + "extracted_res = pd.DataFrame(extracted_res)\n", + "extracted_res_grouped = extracted_res.groupby([\"train_size\"]).agg([\"mean\", \"std\", sem])" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### CrabNet" + ] + }, + { + "cell_type": "code", + "execution_count": 50, + "metadata": {}, + "outputs": [], + "source": [ + "crabnet = glob(\"../03_classification/hea_single_vs_multiphase/out-crabnet/*.pkl\")\n", + "\n", + "extracted_crabnet_res = []\n", + "\n", + "for out in crabnet:\n", + " out = load_pickle(out)\n", + " res = {\n", + " \"train_size\": out[\"train_size\"],\n", + " \"frac_valid\": out[\"frac_valid\"],\n", + " \"accuracy\": out[\"accuracy\"],\n", + " \"f1_macro\": out[\"f1_macro\"],\n", + " \"f1_micro\": out[\"f1_micro\"],\n", + " \"kappa\": out[\"kappa\"],\n", + " }\n", + "\n", + " extracted_crabnet_res.append(res)\n", + "extracted_crabnet_res = pd.DataFrame(extracted_crabnet_res)\n", + "extracted_crabnet_res_grouped = extracted_crabnet_res.groupby(\"train_size\").agg(\n", + " [\"mean\", \"std\", sem]\n", + ")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Automatminer" + ] + }, + { + "cell_type": "code", + "execution_count": 52, + "metadata": {}, + "outputs": [], + "source": [ + "automatminer_out = glob(\"../03_classification/hea_single_vs_multiphase/out-baseline/**/*.pkl\")\n", + "extracted_automatminer_res = []\n", + "\n", + "for out in automatminer_out:\n", + " out = load_pickle(out)\n", + " res = {\n", + " \"train_size\": out[\"train_size\"],\n", + " \"frac_valid\": out[\"frac_valid\"],\n", + " \"accuracy\": out[\"accuracy\"],\n", + " \"f1_macro\": out[\"f1_macro\"],\n", + " \"f1_micro\": out[\"f1_micro\"],\n", + " \"kappa\": out[\"kappa\"],\n", + " }\n", + "\n", + " extracted_automatminer_res.append(res)\n", + "\n", + "extracted_automatminer_res = pd.DataFrame(extracted_automatminer_res)\n", + "\n", + "extracted_automatminer_res_grouped = extracted_automatminer_res.groupby(\"train_size\").agg(\n", + " [\"mean\", \"std\", sem]\n", + ")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Test on \"new\" HEAs" + ] + }, + { + "cell_type": "code", + "execution_count": 58, + "metadata": {}, + "outputs": [], + "source": [ + "\n", + "all_results = glob('reports/*.pkl')\n", + "all_results = [load_pickle(f) for f in all_results]" + ] + }, + { + "cell_type": "code", + "execution_count": 59, + "metadata": {}, + "outputs": [], + "source": [ + "compiled_results = []\n", + "\n", + "for result in all_results:\n", + " res = {}\n", + " res['accuracy'] = result['accuracy']\n", + " res['f1_macro'] = result['f1_macro']\n", + " res['f1_micro'] = result['f1_micro']\n", + " res['kappa'] = result['kappa']\n", + " res['acc_macro'] = result['acc_macro']\n", + " res['train_size'] = result['train_size']\n", + "\n", + " compiled_results.append(res)" + ] + }, + { + "cell_type": "code", + "execution_count": 60, + "metadata": {}, + "outputs": [], + "source": [ + "compiled_results = pd.DataFrame(compiled_results)" + ] + }, + { + "cell_type": "code", + "execution_count": 77, + "metadata": {}, + "outputs": [], + "source": [ + "grouped_res = compiled_results.groupby('train_size').agg(['mean', 'std', sem, 'count'])" + ] + }, + { + "cell_type": "code", + "execution_count": 62, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 62, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": 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" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "fig, ax = plt.subplots(figsize=(ONE_COL_WIDTH_INCH, ONE_COL_GOLDEN_RATIO_HEIGHT_INCH))\n", + "ax.plot(grouped_res.index, grouped_res['kappa']['mean'], label='Test on HEA not on Google', marker='o')\n", + "ax.fill_between(grouped_res.index, grouped_res['kappa']['mean'] - grouped_res['kappa']['sem'], grouped_res['kappa']['mean'] + grouped_res['kappa']['sem'], alpha=0.2)\n", + "\n", + "ax.plot(extracted_res_grouped.index, extracted_res_grouped['kappa']['mean'], label='Test on HEA and Google', marker='o')\n", + "ax.fill_between(extracted_res_grouped.index, extracted_res_grouped['kappa']['mean'] - extracted_res_grouped['kappa']['sem'], extracted_res_grouped['kappa']['mean'] + extracted_res_grouped['kappa']['sem'], alpha=0.2)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 63, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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test_sizen_epochslearning_rate_multiplierfrac_valid...accuracyf1_macrof1_microkappa
meanstdsemmeanstdsemmeanstdsemmean...semmeanstdsemmeanstdsemmeanstdsem
train_size
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50250.00.00.08.00.00.00.020.01.156482e-181.0...0.0105060.9322250.0335770.0106180.9324000.0332240.0105060.8648000.0664480.021013
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5 rows × 24 columns

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" + ], + "text/plain": [ + " test_size n_epochs learning_rate_multiplier \\\n", + " mean std sem mean std sem mean \n", + "train_size \n", + "10 250.0 0.0 0.0 8.0 0.0 0.0 0.02 \n", + "20 250.0 0.0 0.0 8.0 0.0 0.0 0.02 \n", + "50 250.0 0.0 0.0 8.0 0.0 0.0 0.02 \n", + "100 250.0 0.0 0.0 8.0 0.0 0.0 0.02 \n", + "200 250.0 0.0 0.0 8.0 0.0 0.0 0.02 \n", + "\n", + " frac_valid ... accuracy f1_macro \\\n", + " std sem mean ... sem mean std \n", + "train_size ... \n", + "10 0.0 1.156482e-18 1.0 ... 0.014498 0.884522 0.047488 \n", + "20 0.0 1.156482e-18 1.0 ... 0.017266 0.890336 0.056011 \n", + "50 0.0 1.156482e-18 1.0 ... 0.010506 0.932225 0.033577 \n", + "100 0.0 0.000000e+00 1.0 ... 0.005310 0.960406 0.015974 \n", + "200 0.0 1.156482e-18 1.0 ... 0.002696 0.964376 0.008544 \n", + "\n", + " f1_micro kappa \\\n", + " sem mean std sem mean std \n", + "train_size \n", + "10 0.015017 0.885600 0.045848 0.014498 0.771200 0.091696 \n", + "20 0.017712 0.891600 0.054600 0.017266 0.783200 0.109200 \n", + "50 0.010618 0.932400 0.033224 0.010506 0.864800 0.066448 \n", + "100 0.005325 0.960444 0.015930 0.005310 0.920889 0.031861 \n", + "200 0.002702 0.964400 0.008527 0.002696 0.928800 0.017054 \n", + "\n", + " \n", + " sem \n", + "train_size \n", + "10 0.028997 \n", + "20 0.034532 \n", + "50 0.021013 \n", + "100 0.010620 \n", + "200 0.005393 \n", + "\n", + "[5 rows x 24 columns]" + ] + }, + "execution_count": 63, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "extracted_res_grouped" + ] + }, + { + "cell_type": "code", + "execution_count": 83, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "score = 'kappa'\n", + "\n", + "fig, ax = plt.subplots(1, 1, figsize=(ONE_COL_WIDTH_INCH, ONE_COL_GOLDEN_RATIO_HEIGHT_INCH))\n", + "\n", + "ax.plot(\n", + " extracted_res_grouped.index,\n", + " extracted_res_grouped[score][\"mean\"],\n", + " label=\"GPT-3\", \n", + " marker=\"o\",\n", + ")\n", + "ax.fill_between(\n", + " extracted_res_grouped.index,\n", + " extracted_res_grouped[score][\"mean\"] - extracted_res_grouped[score][\"sem\"],\n", + " extracted_res_grouped[score][\"mean\"] + extracted_res_grouped[score][\"sem\"],\n", + " alpha=0.2,\n", + " color=\"C0\",\n", + ")\n", + "\n", + "ax.plot(\n", + " grouped_res.index,\n", + " grouped_res[score][\"mean\"],\n", + " marker=\"o\",\n", + " label=\"GPT-3 (non-Google test set)\",\n", + ")\n", + "ax.fill_between(\n", + " grouped_res.index,\n", + " grouped_res[score][\"mean\"] - grouped_res[score][\"sem\"],\n", + " grouped_res[score][\"mean\"] + grouped_res[score][\"sem\"],\n", + " alpha=0.2,\n", + " color=\"C1\",\n", + ")\n", + "\n", + "ax.plot(\n", + " extracted_automatminer_res_grouped.index,\n", + " extracted_automatminer_res_grouped[score][\"mean\"],\n", + " label=\"automatminer\",\n", + " marker=\"o\",\n", + " c=\"C2\",\n", + ")\n", + "ax.fill_between(\n", + " extracted_automatminer_res_grouped.index,\n", + " extracted_automatminer_res_grouped[score][\"mean\"]\n", + " - extracted_automatminer_res_grouped[score][\"sem\"],\n", + " extracted_automatminer_res_grouped[score][\"mean\"]\n", + " + extracted_automatminer_res_grouped[score][\"sem\"],\n", + " alpha=0.2,\n", + " color=\"C2\",\n", + ")\n", + "\n", + "ax.plot(\n", + " extracted_crabnet_res_grouped.index,\n", + " extracted_crabnet_res_grouped[score][\"mean\"],\n", + " marker=\"o\",\n", + " label=\"CrabNet\",\n", + " c=\"C3\",\n", + ")\n", + "ax.fill_between(\n", + " extracted_crabnet_res_grouped.index,\n", + " extracted_crabnet_res_grouped[score][\"mean\"] - extracted_crabnet_res_grouped[score][\"sem\"],\n", + " extracted_crabnet_res_grouped[score][\"mean\"] + extracted_crabnet_res_grouped[score][\"sem\"],\n", + " alpha=0.2,\n", + " color=\"C3\",\n", + ")\n", + "\n", + "\n", + "# add plot for this value\n", + "ax.plot(\n", + " [0, 200],\n", + " [0.697600, 0.697600],\n", + " color=\"k\", linestyle=\"--\",\n", + " label='RF'\n", + ")\n", + "\n", + "range_frame(\n", + " ax,\n", + " extracted_res_grouped.index,\n", + " np.stack(\n", + " [extracted_res_grouped[score][\"mean\"].values.flatten(), \n", + " extracted_automatminer_res_grouped[score][\"mean\"].values.flatten(),\n", + " extracted_crabnet_res_grouped[score][\"mean\"].values.flatten()]\n", + " ).flatten(),\n", + ")\n", + "\n", + "\n", + "matplotx.line_labels(ax)\n", + "\n", + "ax.set_xlabel(\"number of training points\", labelpad=4)\n", + "ylabel_top(\"$\\kappa$ score\", ax=ax, x_pad=0.01, y_pad=0.12)\n", + "\n", + "\n", + "fig.savefig('kappa_score_overview.pdf', bbox_inches='tight')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "gptchem", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.16" + }, + "orig_nbformat": 4 + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/experiments/16_biased_inverse_design/bias_inverse_design.ipynb b/experiments/16_biased_inverse_design/bias_inverse_design.ipynb new file mode 100644 index 00000000..4ab590ba --- /dev/null +++ b/experiments/16_biased_inverse_design/bias_inverse_design.ipynb @@ -0,0 +1,254 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "%load_ext autoreload\n", + "%autoreload 2" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "from gptchem.data import get_photoswitch_data\n", + "from gptchem.evaluator import predict_photoswitch\n", + "from gptchem.gpt_classifier import GPTClassifier\n", + "from gptchem.gpt_inverse_designer import GPTInverseDesigner\n", + "from gptchem.extractor import ClassificationExtractor\n", + "from gptchem.tuner import Tuner\n", + "import matplotlib.pyplot as plt\n", + "\n", + "import numpy as np " + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, + "outputs": [], + "source": [ + "inverse_designer = GPTInverseDesigner('transition wavelength')" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [], + "source": [ + "data = get_photoswitch_data()\n", + "data = data.dropna(subset=['SMILES', 'E isomer pi-pi* wavelength in nm'])" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "(array([ 3., 133., 42., 74., 72., 29., 16., 12., 6., 3.]),\n", + " array([267. , 302.6, 338.2, 373.8, 409.4, 445. , 480.6, 516.2, 551.8,\n", + " 587.4, 623. ]),\n", + " )" + ] + }, + "execution_count": 9, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "plt.hist(data['E isomer pi-pi* wavelength in nm'])" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "train_data = data[data['E isomer pi-pi* wavelength in nm'] < 400]\n", + "test_data = data[data['E isomer pi-pi* wavelength in nm'] >= 400]" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [], + "source": [ + "train_median = train_data['E isomer pi-pi* wavelength in nm'].median()\n", + "\n", + "train_binary_target =[1 if x < train_median else 0 for x in train_data['E isomer pi-pi* wavelength in nm']] \n", + "test_binary_target = [1 if x < train_median else 0 for x in test_data['E isomer pi-pi* wavelength in nm']]\n", + "\n", + "\n", + "train_binary_target = np.array(train_binary_target)\n", + "test_binary_target = np.array(test_binary_target)" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/var/folders/m9/_txh68y946s4pxy1x2wnd3lh0000gn/T/ipykernel_39000/2181995038.py:1: SettingWithCopyWarning: \n", + "A value is trying to be set on a copy of a slice from a DataFrame.\n", + "Try using .loc[row_indexer,col_indexer] = value instead\n", + "\n", + "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n", + " train_data['transition_rounded'] = train_data['E isomer pi-pi* wavelength in nm'].round(2)\n", + "/var/folders/m9/_txh68y946s4pxy1x2wnd3lh0000gn/T/ipykernel_39000/2181995038.py:2: SettingWithCopyWarning: \n", + "A value is trying to be set on a copy of a slice from a DataFrame.\n", + "Try using .loc[row_indexer,col_indexer] = value instead\n", + "\n", + "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n", + " test_data['transition_rounded'] = test_data['E isomer pi-pi* wavelength in nm'].round(2)\n" + ] + } + ], + "source": [ + "train_data['transition_rounded'] = train_data['E isomer pi-pi* wavelength in nm'].round(2)\n", + "test_data['transition_rounded'] = test_data['E isomer pi-pi* wavelength in nm'].round(2)" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Upload progress: 100%|██████████| 28.4k/28.4k [00:00<00:00, 41.0Mit/s]\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Uploaded file from /Users/kevinmaikjablonka/git/kjappelbaum/gptchem/experiments/16_biased_inverse_design/out/20231010_132325/train.jsonl: file-uAXjioAzcoFntGMvczW70Kdy\n", + "No fine-tune has been retrieved\n", + "None\n" + ] + } + ], + "source": [ + "inverse_designer.fit(train_data['SMILES'].values, train_data['transition_rounded'].values)" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "metadata": {}, + "outputs": [], + "source": [ + "inverse_designer.bias_token = False" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "metadata": {}, + "outputs": [], + "source": [ + "inverse_designer.querier_setting = {\n", + " 'max_tokens': 100,\n", + "}" + ] + }, + { + "cell_type": "code", + "execution_count": 28, + "metadata": {}, + "outputs": [ + { + "ename": "TypeError", + "evalue": "predict() got an unexpected keyword argument 'temperature'", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mTypeError\u001b[0m Traceback (most recent call last)", + "\u001b[1;32m/Users/kevinmaikjablonka/git/kjappelbaum/gptchem/experiments/16_biased_inverse_design/bias_inverse_design.ipynb Cell 12\u001b[0m line \u001b[0;36m1\n\u001b[0;32m----> 1\u001b[0m predictions \u001b[39m=\u001b[39m inverse_designer\u001b[39m.\u001b[39;49mpredict(test_data[\u001b[39m'\u001b[39;49m\u001b[39mtransition_rounded\u001b[39;49m\u001b[39m'\u001b[39;49m]\u001b[39m.\u001b[39;49mvalues, temperature\u001b[39m=\u001b[39;49m\u001b[39m0.5\u001b[39;49m)\n", + "\u001b[0;31mTypeError\u001b[0m: predict() got an unexpected keyword argument 'temperature'" + ] + } + ], + "source": [ + "predictions = inverse_designer.predict(test_data['transition_rounded'].values, temperature=0.5)" + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{'CC1=C(C(C)=NN1)/N=N/C2=CC(C(F)(F)F)=CC=C2'}" + ] + }, + "execution_count": 25, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "set(predictions)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "gptchem", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.16" + }, + "orig_nbformat": 4 + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/setup.cfg b/setup.cfg index 704d4a30..b1159233 100644 --- a/setup.cfg +++ b/setup.cfg @@ -3,7 +3,7 @@ ########################## [metadata] name = gptchem -version = 0.0.5-dev +version = 0.0.5 description = Use GPT-3 to solve chemistry problems long_description = file: README.md long_description_content_type = text/markdown diff --git a/src/gptchem/extractor.py b/src/gptchem/extractor.py index b976d3d8..953f6de6 100644 --- a/src/gptchem/extractor.py +++ b/src/gptchem/extractor.py @@ -37,7 +37,7 @@ def extract_many(self, data, **kwargs) -> L: return L([self.extract(entry, **kwargs) for entry in data]) def extract_many_from_dict(self, data, key="choices", **kwargs) -> L: - return L(sum([self.extract_many(entry[key], **kwargs) for entry in data], [])) + return L([self.extract(entry, **kwargs) for entry in data[key]]) def __call__(self, data, key="choices", **kwargs): return self.extract_many_from_dict(data, key=key, **kwargs) @@ -52,6 +52,15 @@ def extract(self, data, **kwargs) -> int: return self.intify(self.split(data).strip()) +class MultiOutputExtractor(BaseExtractor): + """Extract integers from completions of multi-output classification tasks.""" + + def extract(self, data, **kwargs) -> int: + no_stop = data.replace(self._stop_sequence, "").replace("@", "") + parts = no_stop.split(",") + return [self.intify(part.strip()) for part in parts] + + class FewShotClassificationExtractor(BaseExtractor): """Extract integers from completions of few-shot classification tasks.""" diff --git a/src/gptchem/formatter.py b/src/gptchem/formatter.py index 7a1eb4ee..45805f55 100644 --- a/src/gptchem/formatter.py +++ b/src/gptchem/formatter.py @@ -24,12 +24,22 @@ from rdkit.Chem import MolToSmiles as mol2smi from selfies import decoder from sklearn.preprocessing import LabelEncoder - +from tiktoken import Encoding from .types import StringOrNumber RDLogger.DisableLog("rdApp.*") +def join_list_of_strings(ls): + """Join with comma and 'and'""" + if len(ls) == 1: + return ls[0] + elif len(ls) == 2: + return " and ".join(ls) + else: + return ", ".join(ls[:-1]) + ", and " + ls[-1] + + def sanitize_smiles(smi): """Return a canonical smile representation of smi @@ -178,6 +188,11 @@ def format_many(self, df: pd.DataFrame) -> pd.DataFrame: __repr__ = basic_repr() + @property + def allowed_characters(self): + """The allowed characters for the representation.""" + raise NotImplementedError + class ForwardFormatter(BaseFormatter): """Convert a dataframe to a dataframe of prompts and completions for classification or regression. @@ -198,7 +213,7 @@ class ForwardFormatter(BaseFormatter): _PROMPT_TEMPLATE = "{prefix}What is the {propertyname} of {representation_name}{representation}{suffix}{end_prompt}" _COMPLETION_TEMPLATE = "{start_completion}{label}{stop_sequence}" - representation_name = '' + representation_name = "" def format(self) -> dict: raise NotImplementedError @@ -263,7 +278,7 @@ def __init__( property_name: str, num_classes: Optional[int] = None, qcut: bool = True, - representation_name: str = "" + representation_name: str = "", ) -> None: """Initialize a ClassificationFormatter. @@ -282,14 +297,36 @@ def __init__( self.qcut = qcut self.bins = None self.representation_name = representation_name + self._label_set = set() + self._extra_characters = set() - __repr__ = basic_repr("representation_column,label_column,property_name,num_classes,qcut,representation_name") + __repr__ = basic_repr( + "representation_column,label_column,property_name,num_classes,qcut,representation_name" + ) @property def class_names(self) -> List[int]: """Names of the classes.""" return list(range(self.num_classes)) + @property + def allowed_characters(self): + """The allowed characters for the representation.""" + allowed_characters = set([self._stop_sequence, " "]) + try: + allowed_characters.update(list(self.class_names)) + except Exception: + pass + try: + allowed_characters.update(list(self._label_set)) + except Exception: + pass + try: + allowed_characters.update(list(self._extra_characters)) + except Exception: + pass + return list(allowed_characters) + def bin(self, y: ArrayLike): """Bin the inputs based on the bins used for the dataset.""" if self.bins is None: @@ -311,7 +348,6 @@ def format_many(self, df: pd.DataFrame) -> pd.DataFrame: df = df.dropna(subset=[self.representation_column, self.label_column]) representation = df[self.representation_column] label = df[self.label_column] - if self.num_classes is not None: if self.qcut: if self.bins is None: @@ -337,10 +373,104 @@ def format_many(self, df: pd.DataFrame) -> pd.DataFrame: bins = self.bins label = pd.cut(label, bins=bins, labels=self.class_names, include_lowest=True) - + self._label_set.update(label.unique().tolist()) + else: + label = label.astype(str) + self._label_set.update(label.unique().tolist()) return pd.DataFrame([self._format(r, l) for r, l in zip(representation, label)]) +class MultiOutputClassificationFormatter(ClassificationFormatter): + def __init__( + self, + representation_column: str, + label_columns: List[str], + property_names: List[str], + num_classes: Optional[List[int]] = None, + qcut: bool = True, + representation_name: str = "", + ) -> None: + self.representation_column = representation_column + self.label_columns = label_columns + self.num_classes = num_classes + self.property_names = property_names + self.qcut = qcut + self.bins = [None] * len(label_columns) + self.representation_name = representation_name + self._extra_characters = set([",", " "]) + self._label_set = set() + + def get_class_names(self, output): + return np.arange(self.num_classes[output]) + + def format_many(self, df: pd.DataFrame) -> pd.DataFrame: + df = df.dropna(subset=[self.representation_column] + self.label_columns) + representation = df[self.representation_column] + formatted_labels = [] + for i, target in enumerate(self.label_columns): + label = df[target] + if self.num_classes is not None: + if self.qcut: + if self.bins is None: + _, bins = pd.qcut(list(label.values), self.num_classes, retbins=True) + bins = [-np.inf, *bins[1:-1], np.inf] + self.bins[i] = bins + else: + bins = self.bins + label = pd.cut( + label, bins=bins, labels=self.get_class_names(i), include_lowest=True + ) + + else: + if self.bins[i] is None: + _, bins = pd.cut( + list(label.values), + self.num_classes, + retbins=True, + include_lowest=True, + ) + # change left and right edges to -inf and inf + bins = [-np.inf, *bins[1:-1], np.inf] + self.bins = bins + else: + bins = self.bins + + label = pd.cut(label, bins=bins, labels=self.class_names, include_lowest=True) + self._label_set.update(label.unique().tolist()) + else: + label = label.astype(str) + self._label_set.update(label.unique().tolist()) + formatted_labels.append(label.values) + formatted_labels = np.stack(formatted_labels, axis=1) + formatted_labels = pd.DataFrame(formatted_labels, columns=self.property_names) + + return pd.DataFrame( + [ + self._format(r, l) + for r, l in zip(representation, formatted_labels[self.property_names].values) + ] + ) + + def _format(self, representation: StringOrNumber, label: StringOrNumber) -> dict: + return { + "prompt": self._PROMPT_TEMPLATE.format( + prefix=self._prefix, + propertyname=join_list_of_strings(self.property_names), + representation=representation, + representation_name=self.representation_name, + suffix=self._suffix, + end_prompt=self._end_prompt, + ), + "completion": self._COMPLETION_TEMPLATE.format( + start_completion=self._start_completion, + label=", ".join([str(s) for s in label]), + stop_sequence=self._stop_sequence, + ), + "label": label, + "representation": representation, + } + + class ClassifictionFormatterWithExamples(ClassificationFormatter): _PROMPT_TEMPLATE = ( """{prefix}What is the {propertyname} of {representation}{suffix}{end_prompt}""" @@ -996,6 +1126,7 @@ def __init__( property_names: List[str], num_classes: int = None, num_digits: int = 1, + encoding: Optional[Encoding] = None, ): self.representation_column = representation_column self.property_columns = property_columns @@ -1003,6 +1134,8 @@ def __init__( self.num_classes = num_classes self.num_digits = num_digits self.bins = None + self.encoding = encoding + self._label_set = None @property def class_names(self) -> List[int]: @@ -1056,6 +1189,10 @@ def _format(self, representation, prop) -> dict: def format_many(self, df: pd.DataFrame) -> pd.DataFrame: df = df.dropna(subset=self.property_columns) representation = df[self.representation_column].values + if self.encoding: + encoded = self.encoding.batch_encode(representation) + decoded = self.encoding.batch_decode(encoded) + self._label_set = list(set(decoded)) prop = df[self.property_columns].values if self.num_classes is not None: diff --git a/src/gptchem/gpt_classifier.py b/src/gptchem/gpt_classifier.py index 03e935dd..67b10d16 100644 --- a/src/gptchem/gpt_classifier.py +++ b/src/gptchem/gpt_classifier.py @@ -1,4 +1,4 @@ -from typing import List, Optional +from typing import List, Optional, Union import numpy as np import pandas as pd @@ -7,10 +7,14 @@ from sklearn.feature_extraction.text import CountVectorizer from sklearn.naive_bayes import MultinomialNB -from gptchem.extractor import ClassificationExtractor -from gptchem.formatter import ClassificationFormatter +from gptchem.extractor import ClassificationExtractor, MultiOutputExtractor +from gptchem.formatter import ClassificationFormatter, MultiOutputClassificationFormatter from gptchem.querier import Querier from gptchem.tuner import Tuner +import tiktoken + + +GENERALLY_ALLOWED_COMPLETION_TOKENS = ["###"] class GPTClassifier: @@ -18,47 +22,111 @@ class GPTClassifier: def __init__( self, - property_name: str, - tuner: Tuner, + property_name: Union[str, List[str]], + tuner: Optional[Tuner] = None, querier_settings: Optional[dict] = None, - extractor: ClassificationExtractor = ClassificationExtractor(), + extractor: Optional[ClassificationExtractor] = None, save_valid_file: bool = False, + bias_token: bool = True, + class_weights: Optional[dict] = None, ): """Initialize a GPTClassifier. Args: - property_name (str): Name of the property to be predicted. + property_name (Union[str, List[str]]): Name of the property to be predicted. This will be part of the prompt. + A list of strings can be provided to predict multiple properties + (requires a `MultiOutputClassificationFormatter` and `MultiOutputExtractor`). tuner (Tuner): Tuner object to be used for fine tuning. This specifies the model to be used and the fine-tuning settings. + Defaults to None. If None, a default tuner will be used. + This default Tuner will use the `ada` model. querier_settings (Optional[dict], optional): Settings for the querier. Defaults to None. extractor (ClassificationExtractor, optional): Callable object that can extract integers from the completions produced by the querier. - Defaults to ClassificationExtractor(). + Defaults to None. If None, a default extractor will be used. save_valid_file (bool, optional): Whether to save the validation file. Defaults to False. + bias_tokens (bool, optional): Whether to add bias to tokens + to ensure that only the relevant tokens are generated. + Defaults to True. + class_weights (Optional[dict], optional): Class weights to be used for inference. + Defaults to None. If None, classes will be weighted equally. + Ensure that the weights add up to 1. """ self.property_name = property_name - self.tuner = tuner + self.tuner = tuner if tuner is not None else Tuner() self.querier_setting = ( querier_settings if querier_settings is not None else {"max_tokens": 3} ) + if extractor is None: + if isinstance(property_name, str): + extractor = ClassificationExtractor() + else: + extractor = MultiOutputExtractor() + self.extractor = extractor - self.formatter = ClassificationFormatter( - representation_column="repr", - label_column="prop", - property_name=property_name, - num_classes=None, + self.formatter = ( + ClassificationFormatter( + representation_column="repr", + label_column="prop", + property_name=property_name, + num_classes=None, + ) + if isinstance(property_name, str) + else MultiOutputClassificationFormatter( + representation_column="repr", + label_columns=property_name, + property_names=property_name, + num_classes=None, + ) ) self.model_name = None self.tune_res = None self.save_valid_file = save_valid_file + self.bias_token = bias_token + self._input_shape = None + self._class_weights = class_weights + + def _get_bias_dict(self): + bias_dict = {} + bias = 100 + encoding = tiktoken.encoding_for_model(self.tuner.base_model) + if self._class_weights is not None: + default_weight = 1 / len(self._class_weights) + else: + default_weight = 1 + if self.bias_token: + for char in self.formatter.allowed_characters: + for token in encoding.encode(char): + bias_dict[token] = 100 * default_weight + + if self._class_weights is not None: + for class_, weight in self._class_weights.items(): + encoded = encoding.encode(str(class_)) + bias_dict[encoded[0]] = bias * weight + return bias_dict + + @classmethod + def from_finetune_id(cls, finetune_id: str, **kwargs): + cls = cls(**kwargs) + cls.model_name = finetune_id + return cls def _prepare_df(self, X: ArrayLike, y: ArrayLike): rows = [] - for i in range(len(X)): - rows.append({"repr": X[i], "prop": y[i]}) + # if y is one column we add one column "prop" + # else we add one column per property + if y.ndim == 1: + for i in range(len(X)): + rows.append({"repr": X[i], "prop": y[i]}) + else: + for i in range(len(X)): + row = {"repr": X[i]} + y_dict = dict(zip(self.property_name, y[i])) + row.update(y_dict) + rows.append(row) return pd.DataFrame(rows) def fit(self, X: ArrayLike, y: ArrayLike) -> None: @@ -73,6 +141,7 @@ def fit(self, X: ArrayLike, y: ArrayLike) -> None: tune_res = self.tuner(formatted) self.model_name = tune_res["model_name"] self.tune_res = tune_res + self._input_shape = np.shape(y) def predict(self, X: ArrayLike) -> ArrayLike: """Predict property values for a set of molecular representations. @@ -83,12 +152,16 @@ def predict(self, X: ArrayLike) -> ArrayLike: Returns: ArrayLike: Predicted property values """ - df = self._prepare_df(X, [0] * len(X)) + if len(self._input_shape) == 1: + y = np.zeros(len(X)) + else: + y = np.zeros((len(X), self._input_shape[1])) + df = self._prepare_df(X, y) formatted = self.formatter(df) if self.save_valid_file: self.tuner._write_file(formatted, "valid") - querier = Querier(self.model_name, **self.querier_setting) + querier = Querier(self.model_name, **self.querier_setting, logit_bias=self._get_bias_dict()) completions = querier(formatted) extracted = self.extractor(completions) return extracted @@ -171,11 +244,12 @@ def fit(self, X: ArrayLike, y: ArrayLike) -> None: self.model_name = tune_res["model_name"] self.tune_res = tune_res - def predict(self, X: ArrayLike) -> ArrayLike: + def predict(self, X: ArrayLike, temperature: float = 0) -> ArrayLike: """Predict property values for a set of molecular representations. Args: X (ArrayLike): Input data (typically array of molecular representations) + temperature (float): Temperature of the softmax. Defaults to 0. Returns: ArrayLike: Predicted property values @@ -189,7 +263,7 @@ def predict(self, X: ArrayLike) -> ArrayLike: ) formatted = self.formatter(df) querier = Querier(self.model_name, **self.querier_setting) - completions = querier(formatted) + completions = querier(formatted, temperature=temperature) extracted = self.extractor(completions) return extracted diff --git a/src/gptchem/gpt_inverse_designer.py b/src/gptchem/gpt_inverse_designer.py new file mode 100644 index 00000000..ebb7cac4 --- /dev/null +++ b/src/gptchem/gpt_inverse_designer.py @@ -0,0 +1,57 @@ +from gptchem.gpt_classifier import GPTClassifier +from typing import Union, Optional, List +from gptchem.extractor import InverseExtractor +from gptchem.formatter import InverseDesignFormatter +from gptchem.tuner import Tuner + + +class GPTInverseDesigner(GPTClassifier): + def __init__( + self, + property_name: Union[str, List[str]], + tuner: Optional[Tuner] = None, + querier_settings: Optional[dict] = None, + save_valid_file: bool = False, + bias_token: bool = True, + class_weights: Optional[dict] = None, + ): + """Initialize a GPTClassifier. + + Args: + property_name (Union[str, List[str]]): Name of the property to be predicted. + This will be part of the prompt. + tuner (Tuner): Tuner object to be used for fine tuning. + This specifies the model to be used and the fine-tuning settings. + Defaults to None. If None, a default tuner will be used. + This default Tuner will use the `ada` model. + querier_settings (Optional[dict], optional): Settings for the querier. + Defaults to None. + save_valid_file (bool, optional): Whether to save the validation file. + Defaults to False. + bias_tokens (bool, optional): Whether to add bias to tokens + to ensure that only the relevant tokens are generated. + Defaults to True. + class_weights (Optional[dict], optional): Class weights to be used for inference. + Defaults to None. If None, classes will be weighted equally. + Ensure that the weights add up to 1. + """ + self.property_name = property_name + self.tuner = tuner if tuner is not None else Tuner() + self.querier_setting = ( + querier_settings if querier_settings is not None else {"max_tokens": 3} + ) + + self.extractor = InverseExtractor() + self.formatter = InverseDesignFormatter( + representation_column="repr", + property_columns=["prop"], + property_names=[property_name], + num_classes=None, + ) + + self.model_name = None + self.tune_res = None + self.save_valid_file = save_valid_file + self.bias_token = bias_token + self._input_shape = None + self._class_weights = class_weights diff --git a/src/gptchem/querier.py b/src/gptchem/querier.py index 4c8d8e3c..7e99d824 100644 --- a/src/gptchem/querier.py +++ b/src/gptchem/querier.py @@ -49,9 +49,10 @@ class Querier: _sleep = 5 _stop = "@@@" - def __init__(self, modelname, max_tokens: int = 10): + def __init__(self, modelname, max_tokens: int = 10, logit_bias: Optional[dict] = None): self.modelname = modelname self.max_tokens = max_tokens + self.logit_bias = logit_bias or {} @classmethod def from_preset(cls, modelname: str, preset: str = "classification"): @@ -105,6 +106,7 @@ def query( temperature=temperature, max_tokens=self.max_tokens, stop=self._stop, + logit_bias=self.logit_bias, **settings, ) diff --git a/src/gptchem/tuner.py b/src/gptchem/tuner.py index 140c822c..9d493d4e 100644 --- a/src/gptchem/tuner.py +++ b/src/gptchem/tuner.py @@ -9,21 +9,21 @@ from fastcore.basics import basic_repr from fastcore.xtras import dumps from loguru import logger -from openai import FineTune +from openai import FineTune, FineTuningJob from openai.cli import FineTune as FineTuneCli from .types import PathType from .utils import make_outdir +LEGACY_MODELS = ["ada", "babbage", "curie", "davinci"] -def _check_ft_state(ft_id): - ft = FineTune.retrieve(id=ft_id) - return ft.get("status") - -def get_ft_model_name(ft_id, sleep=60): +def get_ft_model_name(ft_id, sleep=60, legacy=False): while True: - ft = FineTune.retrieve(id=ft_id) + if legacy: + ft = FineTune.retrieve(id=ft_id) + else: + ft = FineTuningJob.retrieve(id=ft_id) status = ft.get("status") logger.debug(f"Fine tuning status: {status}") if status == "succeeded": @@ -177,25 +177,39 @@ def tune(self, train_df: pd.DataFrame, validation_df: Optional[pd.DataFrame] = N ) self._valid_file_id = file_args["validation_file"] - settings = {} + hyperparam = {} + if self.batch_size is not None: - settings["batch_size"] = self.batch_size + hyperparam["batch_size"] = self.batch_size if self.n_epochs is not None: - settings["n_epochs"] = self.n_epochs + hyperparam["n_epochs"] = self.n_epochs if self.learning_rate_multiplier is not None: - settings["learning_rate_multiplier"] = self.learning_rate_multiplier + hyperparam["learning_rate_multiplier"] = self.learning_rate_multiplier - result = openai.FineTune.create( - **file_args, - model=self.base_model, - **settings, - ) + settings = { + "hyperparameters": {"n_epochs": self.n_epochs}, + } + + if self.base_model in LEGACY_MODELS: + result = openai.FineTune.create( + **file_args, + model=self.base_model, + **settings, + ) + else: + result = openai.FineTuningJob.create( + **file_args, + model=self.base_model, + **settings, + ) self._res = result logger.debug(f"Requested fine tuning. {result}") modelname = None try: ft_id = result["id"] - modelname = get_ft_model_name(ft_id, self._sleep) + modelname = get_ft_model_name( + ft_id, self._sleep, legacy=self.base_model in LEGACY_MODELS + ) # sync runs with wandb if self.wandb_sync: subprocess.run("openai wandb sync -n 1", shell=True) diff --git a/src/gptchem/version.py b/src/gptchem/version.py index ce3b803d..3ec1250a 100644 --- a/src/gptchem/version.py +++ b/src/gptchem/version.py @@ -14,7 +14,7 @@ "get_git_hash", ] -VERSION = "0.0.5-dev" +VERSION = "0.0.5" def get_git_hash() -> str: