Starred repositories
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
cuDNN Frontend is NVIDIA's modern, open-source entry point to the cuDNN library and a growing collection of high-performance open-source kernels.
ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encoder-decoder Transformer and a Chain-of-Reaction (CoR) notation.
A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.
GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to create valid molecules, which are encoded in the SAFE molecular …
ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.
Fortran language support for Visual Studio Code
Notes on Electronic Structure Theory (CHEM532)
Classical equations and diagrams in machine learning
Reviews for the Journal of Open Source Software
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calculations and molecular dynamics simulations of atomistic systems.
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
Equation Learner, a neural network approach to symbolic regression
Genetic Programming in Python, with a scikit-learn inspired API
trying to collect all useful tutorials for famous C math and linear algebra libraries such as CBLAS, CLAPACK, GSL...
A complete computer science study plan to become a software engineer.
sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
Solutions for Modern Quantum Chemistry, Szabo & Ostlund
Run TensorFlow models in C++ without installation and without Bazel
Library for specialized dense and sparse matrix operations, and deep learning primitives.
Open source code for AlphaFold 2.