GregorySchwing

GregorySchwing's starred repositories

MinkowskiEngine

Minkowski Engine is an auto-diff neural network library for high-dimensional sparse tensors

Language:PythonNOASSERTION2487 46 549

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Language:PythonMIT829 37 56

graph-generation

GraphRNN: Generating Realistic Graphs with Deep Auto-regressive Models

Language:PythonMIT696 19 16

gnina

A deep learning framework for molecular docking

Language:C++Apache-2.0632 31 215

deepsnap

Python library assists deep learning on graphs

Language:PythonMIT550 60 48

plip

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294

Language:PythonGPL-2.0463 16 110

DownloadProject

This repository is no longer maintained. Use the FetchContent module available in CMake 3.11 or later instead.

Language:CMakeMIT442 29 25

gpuocelot

GPUOCelot: A dynamic compilation framework for PTX

Language:C++BSD-3-Clause280 33 107

espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

Language:PythonMIT214 16 89

alchemlyb

the simple alchemistry library

Language:PythonBSD-3-Clause199 15 211

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RBFE) calculations on protein-ligand systems, compatible with the AMBER and OpenMM simulation packages.

Language:PythonMIT175 12 34

protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations

Language:PythonMIT149 23 79

libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

Language:C++Apache-2.0144 9 84

DeobureoMinkyuParty

럭스를 럭스답게 든든한 연습헬팟 더불어민규당

Language:TeX111 12 1

PyAutoFEP

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

Language:Python74 50

sycltrain

Training examples for SYCL

Language:C++MIT38 8 2

espaloma_charge

Standalone charge assignment from Espaloma framework.

Language:PythonMIT38 5 22

vmd_diffusion_coefficient

Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD

Language:TclBSD-3-Clause31 5 16

heterosync

HeteroSync is a benchmark suite for performing fine-grained synchronization on tightly coupled GPUs

Language:CudaNOASSERTION27 3 1

Packed-Compressed-Sparse-Row

Dynamic data structure for sparse graphs.

Language:C++MIT27 9 1

deep-learning-slow-modes

Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"

Language:Roff19 2 3

checkensemble

This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic ensemble it is performed in.

Language:PythonGPL-2.014 5 7