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ghp_mof

gnn_anl_gc_collab

gomc

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems

hmmmsolvents

Companion to the SCSE and SCSM solvent paper, with code to make it easier to use!

kimmdy

reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)

large-scale-lm-tutorials

Large-scale language modeling tutorials with PyTorch

liquid_time_constant_networks

Code Repository for Liquid Time-Constant Networks (LTCs)

masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

mask_rcnn

Mask R-CNN for object detection and instance segmentation on Keras and TensorFlow

mcmc

Collection of Monte Carlo (MC) and Markov Chain Monte Carlo (MCMC) algorithms applied on simple examples.

mdencoder

Python package for MD trajectory analysis using neural network

mdvoxelclustering

A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.

meld

Modeling with limited data

memb-tda

mof-generation-at-scale

Create new MOFs by combining generative AI and simulation on HPC

molsimplify

molSimplify code

notebooks

A collection of Jupyter Notebook tutorials on anomaly detection, forecasting, and InfluxDB.

ocp

https://opencatalystproject.org/

onpls

OnPLS: Orthogonal Projections to Latent Structures in Multiblock and Path Model Data Analysis

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

paper_boltzmann_generators

parmed

Parameter/topology editor and molecular simulator

pgcgm

Source code for generating materials with 20 space groups using PGCGM

protein-ebm

Energy-based models for atomic-resolution protein conformations

proteingan

pyrosetta.notebooks

Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design

pytorch-seq2seq

Tutorials on implementing a few sequence-to-sequence (seq2seq) models with PyTorch and TorchText.

pytorch_geometric

Graph Neural Network Library for PyTorch

reinforcement-learning-an-introduction

Python Implementation of Reinforcement Learning: An Introduction

reinvent