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Starred repositories
RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine
Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivariant graph neural networks for data-efficient and accurate inte…
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
[TMLR 2023] Training and simulating MD with ML force fields
Development repository for the Triton language and compiler
A playbook for systematically maximizing the performance of deep learning models.
Hardware accelerated, batchable and differentiable optimizers in JAX.
Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)
Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry
ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
NequIP is a code for building E(3)-equivariant interatomic potentials
Datasets of molecules that are "certified" for diffusion Monte Carlo calculations of the zero-point state
Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary
LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
A minimalistic atomic Density Functional Theory (DFT) code
A Python package for building nonparametric force fields from machine learning
Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Google Research