Find open-source science resources
A directory of tools, AI models, datasets, and research resources for biotech, bioinformatics, and other scientific fields. Aggregated from curated GitHub awesome-lists, HuggingFace, bio.tools, Bioconductor, and more.
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7 of 7,064 resources
PyTorch toolkit for deep neural networks in atomistic simulations, implementing SchNet, DimeNet++, PaiNN, and GemNet for molecular dynamics and quantum chemistry (900+ stars)
Meta's comprehensive ML ecosystem for materials/chemistry with 118M+ DFT calculations, EquiformerV2 models achieving top Matbench Discovery performance
Universal pretrained neural network potential with charge and magnetic moment awareness, trained on 1.5M+ Materials Project inorganic structures for charge-informed molecular dynamics and phase diagram prediction (Berkeley, Nature Machine Intelligence 2023 Cover)
Python Materials Genomics: robust materials analysis library defining classes for structures and molecules with support for many electronic structure codes; foundational toolkit powering the Materials Project (Berkeley Lab, 1.8K+ stars)
Machine learning interatomic potentials
Unified latent diffusion transformer that jointly generates periodic crystals and non-periodic molecules, scaling to 500M parameters with SOTA results on QM9, MP20, and GEOM-DRUGS (Meta FAIR, ICML 2025, 310+ stars)
NIST's open-source platform for data-driven atomistic materials design, integrating DFT datasets (JARVIS-DFT), machine learning property prediction (JARVIS-ML), and a comprehensive leaderboard for benchmarking materials AI methods across the periodic table (384+ stars)