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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"
Source codes used for the experimentation of the paper "Using Heaps on GPU"
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
A collection of AWESOME things about domian adaptation
Code release for Transferability vs. Discriminability: Batch Spectral Penalization for Adversarial Domain Adaptation (ICML 2019)
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