VSCode Extension for interactively visualising protein structure data in the editor

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

[NeurIPS 2025] CellCLIP – Learning Perturbation Effects in Cell Painting via Text-Guided Contrastive Learning

A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.

Official repository for the Boltz biomolecular interaction models

Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)

PROTAC-Splitter is a machine learning framework designed for automated annotation of PROTAC substructures.

Generative flow-based warm start of the variational quantum eigensolver

Language-model-Assisted Generation Of Metabolites

Language-model-Assisted Generation Of Metabolites

Predicting PROTAC protein degradation activity via machine learning.

Code to accompany our paper on OOD reaction splits for evaluating ML-based reaction predictors.

deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from powder X-ray diffraction (PXRD) data.

deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from powder X-ray diffraction (PXRD) data.

A trainable PyTorch reproduction of AlphaFold 3.

AlphaFold 3 inference pipeline.

Lilian's Blog

Joint embedding of protein sequence and structure with discrete and continuous compressions of protein folding model latent spaces. http://bit.ly/cheap-proteins

Get protein embeddings from protein sequences

🚀 A simple way to launch, train, and use PyTorch models on almost any device and distributed configuration, automatic mixed precision (including fp8), and easy-to-configure FSDP and DeepSpeed support

GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.

A comprehensive library for computational molecular biology

Includes the SVD-based approximation algorithms for compressing deep learning models and the FPGA accelerators exploiting such approximation mechanism, as described in the paper Mapping multiple LS…

Official data repository for the Open Reaction Database

A playbook for systematically maximizing the performance of deep learning models.

Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.

The official Meta Llama 3 GitHub site

Message Passing Neural Networks for Molecule Property Prediction