Machine learning workflows for the OpenADMET project

Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".

Code for the article "Benchmarking Pretrained Molecular Embedding Models For Molecular Representation Learning" https://arxiv.org/abs/2508.06199

The official sources for the RDKit library

This is the official implementation for paper "On Powerful Ways to Generate: Autoregression, Diffusion, and Beyond".

[NeurIPS 2025] Official repository for "Energy Matching: Unifying Flow Matching and Energy-Based Models for Generative Modeling"

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361

State of the art software for RNA sequence design. The first to solve the Eterna benchmark!

Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper

cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDock, MACE, Allegro and NEQUIP, based on equivariant neural n…

An extremely fast Python package and project manager, written in Rust.

Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein folding

AlignCLIP: Improving Cross-Modal Alignment in CLIP (ICLR 2025)

AlphaFold 3 inference pipeline.

Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)

A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)

Implementation of Alphafold 3 from Google Deepmind in Pytorch

DDPO for finetuning diffusion models, implemented in PyTorch with LoRA support

CIFcurator helps create a curated ensemble of molecular structures

Geometric Latent Diffusion Models for 3D Molecule Generation

A modular framework for neural networks with Euclidean symmetry

BioDEX: Large-Scale Biomedical Adverse Drug Event Extraction for Real-World Pharmacovigilance.

ColBERT: state-of-the-art neural search (SIGIR'20, TACL'21, NeurIPS'21, NAACL'22, CIKM'22, ACL'23, EMNLP'23)

CLIP-like model evaluation