mcneela

PhiFlow

A differentiable PDE solving framework for machine learning

torchdistill

A coding-free framework built on PyTorch for reproducible deep learning studies. 🏆25 knowledge distillation methods presented at CVPR, ICLR, ECCV, NeurIPS, ICCV, etc are implemented so far. 🎁 Trained models, training logs and configurations are available for ensuring the reproducibiliy and benchmark.

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

awesome-equivariant-network

Paper list for equivariant neural network

ferminet

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

dmol-book

Deep learning for molecules and materials book

chemcrow-public

Chemcrow

AIRS

Artificial Intelligence Research for Science (AIRS)

annotated-s4

Implementation of https://srush.github.io/annotated-s4

datamol

Molecular Processing Made Easy.

inst-inpaint

A novel inpainting framework that can remove objects from images based on the instructions given as text prompts.

gt4sd-core

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

IgFold

Fast, accurate antibody structure prediction from deep learning on massive set of natural antibodies

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

modulus-makani

Massively parallel training of machine-learning based weather and climate models

molfeat

molfeat - the hub for all your molecular featurizers

matsciml

Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used materials science datasets, and built on top of PyTorch Lightning, the Deep Graph Library, and PyTorch Geometric.

geometric-algebra-transformer

equifold

Official code repository for EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation

LillyMol

LillyMol Public Code

safe

A single model for all your molecular design tasks

propnet

A knowledge graph for Materials Science.

mlcgmd

[TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks

ECCO

lohi_splitter

Lo-Hi Splitter for Modern Splits of Molecular Datasets

medchem

Molecular filtering for drug discovery.

symd

N-Dimensional MD engine with symmetry group constraints written in C

M2Hub

MoleculeSDE

A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23

Mixed-Curvature-Pathways

Mixed Curvature Embedding of PathBank Pathways