facebookresearch / fairchemLinks
FAIR Chemistry's library of machine learning methods for chemistry
☆1,897Updated this week
Alternatives and similar repositories for fairchem
Users that are interested in fairchem are comparing it to the libraries listed below
Sorting:
- NequIP is a code for building E(3)-equivariant interatomic potentials☆847Updated last week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆904Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,005Updated last month
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆603Updated this week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆676Updated last week
- Graph deep learning library for materials☆499Updated 2 weeks ago
- ORB forcefield models from Orbital Materials☆529Updated last week
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆551Updated 2 years ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆735Updated 2 years ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆455Updated 3 weeks ago
- Crystal graph convolutional neural networks for predicting material properties.☆815Updated 4 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆822Updated 8 months ago
- Training neural network potentials☆461Updated last week
- ☆1,107Updated last week
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆501Updated 6 months ago
- List of Molecular and Material design using Generative AI and Deep Learning☆905Updated last week
- Deep learning for molecules and materials book☆686Updated 3 months ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆456Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,230Updated 2 weeks ago
- Torch-native, batchable, atomistic simulations.☆397Updated this week
- A modular framework for neural networks with Euclidean symmetry☆1,202Updated last week
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆947Updated last year
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,407Updated 8 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆356Updated 2 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆446Updated 2 weeks ago
- Artificial Intelligence Research for Science (AIRS)☆723Updated 2 months ago
- Practical Cheminformatics Tutorials☆1,166Updated last month
- A tool for retrosynthetic planning☆769Updated last month
- Official Repository for the Uni-Mol Series Methods☆1,029Updated 7 months ago
- Benchmarks for generative chemistry☆492Updated last year