Popular GitHub Repositories for Chemoinformatics

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

[ICLR'25] ScienceAgentBench: Toward Rigorous Assessment of Language Agents for Data-Driven Scientific Discovery

organic chemistry reaction prediction using NMT with Attention

EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks

PyTorch/skopt based implementation of Bayesian optimization with Gaussian processes - build to optimize latent spaces of VAEs to generate molecules with desired properties

A Machine and Deep Learning pipeline to classify sweetness

"Auto-sklearn for chemistry" - train and run machine-learned classifiers for molecular classification tasks.

SPQR (Streaming Product QuantIzation for moleculaR data): Streaming Product Quantization (PQ) for large-scale clustering of molecular data (or other high-dimensional data) to form approximate clustering in a streaming fashion, without requiring all data to be in memory at once