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ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
Fast to molecular dynamics simulation.
Contrastive learning of structure-activity relationship
ICLR 2021, Contrastive Learning with Hard Negative Samples
PyTorch implementation for " Conditional Negative Sampling for Contrastive Learning of Visual Representations" (https://arxiv.org/abs/2010.02037).
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
GCLmf: A novel molecular graph contrastive learning framework based on hard negatives and application in toxicity prediction
Graphormer Based Protein Sequence Design
QRec: A Python Framework for quick implementation of recommender systems (TensorFlow Based)
Code of our JC paper: "Structure-aware protein solubility prediction from sequence through graph convolutional network and predicted contact map"
Tsinghua University
This repository stores data and scripts used in Large-Scale Prediction of Activity Cliffs Using Machine and Deep Learning Methods of Increasing Complexity.
Effective drug-target interaction prediction with mutual interaction neural network
Code for AAAI 2022 paper Unsupervised Sentence Representation via Contrastive Learning with Mixing Negatives
Implementation of "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyTorch Geometric
Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
Polypharmacy Side effect Prediction with Enhanced Interpretability Based on Graph Feature Attention Net-work
PyGCL: A PyTorch Library for Graph Contrastive Learning
rdkit总结与实践
ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Molecules
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.