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chenbq's Projects

bind icon bind

Leveraging protein-language models for virtual screening

deeplearningzerotohero icon deeplearningzerotohero

A repository for Deep Learning projects, which includes complete preparation from Novice to Expert

dig icon dig

A library for graph deep learning research

gnnpapers icon gnnpapers

Must-read papers on graph neural networks (GNN)

molecular-entropies icon molecular-entropies

Data and analysis scripts for understanding molecular entropies, including conformer flexibility

molecular-graph-descriptors icon molecular-graph-descriptors

Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the Global and Local Minimum Energy Structures of Neutral Water Clusters.

monn icon monn

MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Proteins

musitedeep_web icon musitedeep_web

This repository contains the stand-alone tool for MusiteDeep server

python icon python

All Algorithms implemented in Python

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