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利用知识图谱嵌入模型研究阿尔茨海默病的药物重定位.

afnetproximity

alphadrug

AlphaDrug: Protein Target Specific De Novo Molecular Generation

attentivefp

auto-gpt

An experimental open-source attempt to make GPT-4 fully autonomous.

auto-sklearn

Automated Machine Learning with scikit-learn

auto-sklearn-talks

Presentations on Auto-sklearn

bbb-penetration-prediction

The repository contains the data and the codes for the manuscript "Relational graph convolutional networks for predicting blood-brain barrier penetration of drug molecules".

bbb_uncertainty_project

Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation

biovec

A new approach for representing biological sequences

chat-gpt-google-extension

A browser extension to display ChatGPT response alongside Google Search results

chatgpt_academic

科研工作专用ChatGPT拓展，特别优化学术Paper润色体验，支持自定义快捷按钮，支持markdown表格显示，Tex公式双显示，代码显示功能完善，新增本地Python工程剖析功能/自我剖析功能

chemogenomic-dti-prediction-methods

Algorithms for prediction of drug-target interactions via computational (chemogenomic) methods

cnn-binary-classification

This project is meant to work as a template for a binary CNN classification problem

colabfold

Making Protein folding accessible to all!

conplex

Adapting protein language models and contrastive learning for highly-accurate drug-target interaction prediction.

dc_with_ddi_supcon

de-novo-drug-design

Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design

deep-b3

A multi-model framework for blood-brain barrier permeability discovery

deepce

A deep learning framework for high-throughput mechanism-driven phenotype screening

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepchem-playground

some scripts using deepchem

deeplearningtutorials

Deep Learning Tutorial notes and code. See the wiki for more info.

delinker

dgl-lifesci

Python package for graph neural networks in chemistry and biology

diamond

DIseAse MODule identification algorithim

diffsbdd

A Euclidean diffusion model for structure-based drug design.

disease-mesh-similarity

For each disease, a directed acyclic graph (DAG) is constructed based on hierarchical descriptors, in which nodes represent disease MeSH descriptors (or disease terms) and edges represent the relationship between the current node and its ancestors. Then compare the DAG Similarity.

dive-into-dl-pytorch

本项目将《动手学深度学习》(Dive into Deep Learning)原书中的MXNet实现改为PyTorch实现。

domirank

a repository for DomiRank along with some code to do efficient node removals and largest-connected-component sampling of massive networks