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“Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti
Atomic interaction potentials based on artificial neural networks
Dataset and code for "Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity"
ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
An index of algorithms for learning causality with data
A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
Bayesian Optimization and Design of Experiments
Block Copolymer Phase Behavior Database
Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules
Bottom-up Open-source Coarse-graining Software
Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
Message Passing Neural Networks for Molecule Property Prediction
Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks
coarse-graining module
VOTCA-CSG coarse-graining tutorials
Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
Code for "De novo molecular design with chemical language models"
Deep Tensor Neural Network
Dynamic Importance Sampling
Chemist AI Agent for Developing Materials Datasets with Natural Language Prompts
Explainer for black box models that predict molecule properties
Fusion models for Atomic and molecular STructures (FAST)
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.