Calculation of Product Operator for Nuclear Magnetic Resonance Spectroscopy Using Python

Official repository for the Boltz biomolecular interaction models

Official PyTorch Implementation of "SiT: Exploring Flow and Diffusion-based Generative Models with Scalable Interpolant Transformers"

Efficient Top-K implementation on the GPU

Source codes used for the experimentation of the paper "Using Heaps on GPU"

a CUDA implementation of a priority queue

SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction

Benchmark set for relative free energy calculations.

A collection of QM data for training potential functions

Computations involving Lie groups and harmonic analysis

A modular framework for neural networks with Euclidean symmetry

End-To-End Molecular Dynamics (MD) Engine using PyTorch

Differentiable, Hardware Accelerated, Molecular Dynamics

🔗 PyTorch implementation of the Parallelized Natural Extension Reference Frame algorithm

TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained …

A collection of AWESOME things about domain adaptation

Code release for Transferability vs. Discriminability: Batch Spectral Penalization for Adversarial Domain Adaptation (ICML 2019)

Template based C++11 FFT implementation.

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Open source implementation of "Neural Message Passing for Quantum Chemistry"

Generative Fast Fourier Transforms in C++ using template metaprogramming

Matlab library for directional statistics and directional estimation