BioNeMo Framework: For building and adapting AI models in drug discovery at scale

The Python programming language

Train transformer language models with reinforcement learning.

Implement a ChatGPT-like LLM in PyTorch from scratch, step by step

OpenMM is a toolkit for molecular simulation using high performance GPU code.

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

🤗 Diffusers: State-of-the-art diffusion models for image, video, and audio generation in PyTorch.

The official sources for the RDKit library

scikit-learn: machine learning in Python

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

A scikit-learn-compatible library for estimating prediction intervals and controlling risks, based on conformal predictions.

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

Research and development (R&D) is crucial for the enhancement of industrial productivity, especially in the AI era, where the core aspects of R&D are mainly focused on data and models. We are commi…

Kronos: A Foundation Model for the Language of Financial Markets

AlphaFold 3 inference pipeline.

Code of “Multi-Modal Deep Learning Enables Ultrafast and Accurate Annotation of Enzymatic Active Sites”

A deep learning framework for molecular docking

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

DeepModeling community content

Interface for AutoDock, molecule parameterization

Open source code for AlphaFold 2.

Official git repository for Biopython (originally converted from CVS)

PyRod - Tracing water molecules in molecular dynamics simulations

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

Drug Discovery

Interaction Fingerprints for protein-ligand complexes and more

Implementation of Vision Transformer, a simple way to achieve SOTA in vision classification with only a single transformer encoder, in Pytorch

Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch

[ICCV 2025] Diffuman4D: 4D Consistent Human View Synthesis from Sparse-View Videos with Spatio-Temporal Diffusion Models

Code for running RFdiffusion