Turns Data and AI algorithms into production-ready web applications in no time.

Devika is an Agentic AI Software Engineer that can understand high-level human instructions, break them down into steps, research relevant information, and write code to achieve the given objective…

A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

An unsupervised feature selection technique using supervised algorithms such as XGBoost

Converts clipboard content to smiles and much more

Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!

Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate …

Graph neural network for predicting NMR chemical shifts

QSARtuna: QSAR model building with the optuna framework

active learning for accelerated high-throughput virtual screening

DrugAssist: A Large Language Model for Molecule Optimization

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

A tool for evaluating the predictive performance on activity cliff compounds of machine learning models

Python implementations of the Boruta all-relevant feature selection method.

Autogen + GPTs - build a swarm AI researchers

Tool for the canonicalization of Polymer SMILES (P🙂) strings

Repository for the 2023 ELLIS Machine Learning for Molecules Discovery workshop

Chemprop benchmarking scripts and data for v1

CLI platform to experiment with codegen. Precursor to: https://lovable.dev

Fast estimation of ion-pairing for screening electrolytes

BayesOpt + LIFT

The simplest way to run LLaMA on your local machine

Examples of using deep learning in Bioinformatics