erikzhang-9762 Goto Github PK

alphafold

Open source code for AlphaFold.

annotated_deep_learning_paper_implementations

forked from labmlai / annotated_deep_learning_paper_implementations

awesome-ai-cheatsheets

AI与数据科学各类工具库速查表与参考代码

awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

chembl_structure_pipeline

ChEMBL database structure pipelines

chembl_webresource_client

Official Python client for accessing ChEMBL API.

d2l-zh

《动手学深度学习》：面向中文读者、能运行、可讨论。中英文版被60多个国家的400多所大学用于教学。

deepneuralnet-qsar

drug_learning

Open package with DL and ML tools for drug discovery. It is based in a 3 branch package: 2D-QSAR, 3D-QSAR, simulation+AI

drugex

An exploration strategy improves the diversity of de novo drug design using deep reinforcement learning

esp_dnn

A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces

gentrl

Generative Tensorial Reinforcement Learning (GENTRL) model

ligdream

Novel molecules from a reference shape!

lstm_chem

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

maotai

ml-nlp

此项目是机器学习(Machine Learning)、深度学习(Deep Learning)、NLP面试中常考到的知识点和代码实现，也是作为一个算法工程师必会的理论基础知识。

molbert

moo-denovo

Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

mt-dnn

Multi-Task Deep Neural Networks for Natural Language Understanding

multicore-tsne

Parallel t-SNE implementation with Python and Torch wrappers.

multiobj-rationale

Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)

multiobjective-de-novo-drug-design-with-recurrent-neural-networks-and-nondominated-sorting

An Iterative Transfer Learning Approach for Multiobjective De Novo Drug Discovery with Recurrent Neural Networks and Nondominated Sorting

olorenchemengine

OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.

openpharmacophore

First steps of an open library to work with pharmacophoric points and pharmacophores.

optuna

A hyperparameter optimization framework

pharmd

MD pharmacophores and virtual screening

plip

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

practicalai-cn

AI实战-practicalAI 中文版