Stars
A Python package to flexibly aggregate ChEMBL data into ML-ready datasets using configurable quality filters
clone/update of pyppm to modern kicad and new parts
Interaction Fingerprints for protein-ligand complexes and more
A high-performance toolkit for atomistic simulations in JAX.
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
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)
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Open source implementation of "Neural Message Passing for Quantum Chemistry"