cuML - RAPIDS Machine Learning Library

A game theoretic approach to explain the output of any machine learning model.

ai_in_chemistry_workshop

Molecular Reinforcement Learning

Probabilistic Multi-Parameter Optimization (pMPO)

A comprehensive library for computational molecular biology

PIDGINv4

Benchmarking active learning protocols for ligand binding affinity prediction

NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO

Combinatorial antibiotic generation

overview of datasets for ML in chemistry

Python Stream Processing

A single model for all your molecular design tasks

Get up and running with OpenAI gpt-oss, DeepSeek-R1, Gemma 3 and other models.

A collection of pre-trained, state-of-the-art models in the ONNX format

Script for converting setup.py to setup.cfg

Simple package for fast molecular similarity searches

Scoring of shape and ESP similarity with RDKit

A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation

Refined and extended version of ChemTS

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

A Cuda/Thrust implementation of fingerprint similarity searching

Deep-learning models for Drug Discovery and Quantum Chemistry

Molecular bloom filter tool

Molecular Processing Made Easy.

FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of protein targets. The dataset is presented with a model evaluati…

A script to run structural alerts using the RDKit and ChEMBL