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This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
Official Repository for CheMixNet: Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Convolutional graph model for predicting molecular properties from molecular graph
DataCastle 基于人工智能的分子药物筛选 冠军
Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
DeepChemStable: chemical stability prediction using attention-based graph convolution network
InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictions
Inception-v4, Inception - Resnet-v1 and v2 Architectures in Keras
InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Prediction and Large-scale Structure-based Virtual Screening
Code for KekuleScope
Keras implementation of Graph Convolutional Networks
Autoencoder network for learning a continuous representation of molecular structures.
Convolutional nets which can take molecular graphs of arbitrary size as input.
Convolutional nets which can take molecular graphs of arbitrary size as input.
How Good Are Current Docking Programs at Nucleic acids-ligand Docking? a Comprehensive Evaluation
SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
Proof of the concept implementation of smiles2vec paper
Out-of-the-box Deep Learning Prediction of Atomic Partial Charges by Graph Representation and Transfer Learning
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.