EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers

Neural network emulator for guitar amplifiers.

Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction

A cryo-electron microscopy image simulation library for building data analysis in JAX

Lightweight typed JavaScript/TypeScript wrapper around LAMMPS

Universal interatomic potentials for advanced materials modeling

Example applications of the Nequix foundation model.

A no-limit Texas hold'em river solver using CFR variants

An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration

TORAX: Tokamak transport simulation in JAX

A fully open source biomolecular structure prediction model based on AlphaFold3

🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction

A library of surrogate transport models for tokamak fusion.

The best ChatGPT that $100 can buy.

Skala exchange-correlation functional

[NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)

A lightweight, local-first, and 🆓 experiment tracking library from Hugging Face 🤗

Puffing up reinforcement learning

SO3krates and Universal Pairwise Force Field for Molecular Simulation

Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi surfaces, bands+DOS, Brillouin zones, etc.

Compute neighbor lists for atomistic systems

(ICLR 2025) TabM: Advancing Tabular Deep Learning With Parameter-Efficient Ensembling

Pretrained model for molecular wavefunctions

An evaluation framework for machine learning models simulating high-throughput materials discovery.

generalized machine learning potential eqnorm

A minimal PyTorch implementation of probabilistic diffusion models for 2D datasets.

[NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"