simonbatzner

L-BFGS-Julia

A 🔥 L-BFGS optimizer in Julia.

electron-density

Machine Learning the interacting ground-state density of physical systems.

ffr-ElectronicStructure.jl

Electronic structure calculations using Julia

PROPhet

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches

pair_nequip

r_processes

Gaussian Processes in R.

Successive-Over-Relaxation

Implementation of the Successive Over-Relaxation method in Julia

awesome-equivariant-network

Paper list for equivariant neural network

BCAI_kaggle_CHAMPS

Bosch solution to CHAMPS Kaggle competition

e3nn

A modular framework for neural networks with Euclidean symmetry

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

materials_discovery

PA-Graph-Transformer

pytorch_geometric

Geometric Deep Learning Extension Library for PyTorch

RSI

simonbatzner.github.io

spectral_inference_networks

Implementation of Spectral Inference Networks, ICLR 2019

tensorlm

📝 Wrapper library for text generation / language models at char and word level with RNN in TensorFlow