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GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
Companion to the SCSE and SCSM solvent paper, with code to make it easier to use!
reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
Large-scale language modeling tutorials with PyTorch
Code Repository for Liquid Time-Constant Networks (LTCs)
MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
Mask R-CNN for object detection and instance segmentation on Keras and TensorFlow
Collection of Monte Carlo (MC) and Markov Chain Monte Carlo (MCMC) algorithms applied on simple examples.
Python package for MD trajectory analysis using neural network
A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.
Modeling with limited data
Create new MOFs by combining generative AI and simulation on HPC
molSimplify code
A collection of Jupyter Notebook tutorials on anomaly detection, forecasting, and InfluxDB.
https://opencatalystproject.org/
OnPLS: Orthogonal Projections to Latent Structures in Multiblock and Path Model Data Analysis
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Parameter/topology editor and molecular simulator
Source code for generating materials with 20 space groups using PGCGM
Energy-based models for atomic-resolution protein conformations
Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design
Tutorials on implementing a few sequence-to-sequence (seq2seq) models with PyTorch and TorchText.
Graph Neural Network Library for PyTorch
Python Implementation of Reinforcement Learning: An Introduction
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.