githubXin123

githubXin123's Stars

• facebookresearch/esm

  Evolutionary Scale Modeling (esm): Pretrained language models for proteins

  Language:Python3.3k642

• shenwanxiang/ACANet

  Contrastive learning of structure-activity relationship

  Language:Jupyter Notebook103

• samsledje/ConPLex_dev

  Language:Jupyter Notebook4417

• ur-whitelab/exmol

  Explainer for black box models that predict molecule properties

  Language:Jupyter Notebook28742

• LiLittleCat/awesome-free-chatgpt

  🆓免费的 ChatGPT 镜像网站列表，持续更新。List of free ChatGPT mirror sites, continuously updated.

  Language:Python18.5k1.3k

• CDDLeiden/DrugEx

  De Novo Drug Design with RNNs and Transformers

  Language:Jupyter Notebook11916

• lsj2408/Transformer-M

  [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)

  Language:Python20323

• flatkinson/standardiser

  Molecular standardisation tool

  Language:Jupyter Notebook7530

• molML/MoleculeACE

  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models

  Language:Python16720

• agave233/GeomGCL

  Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".

  172

• fanxiaoyu0/GEM

  Language:Python42

• binary-husky/gpt_academic

  为GPT/GLM等LLM大语言模型提供实用化交互接口，特别优化论文阅读/润色/写作体验，模块化设计，支持自定义快捷按钮&函数插件，支持Python和C++等项目剖析&自译解功能，PDF/LaTex论文翻译&总结功能，支持并行问询多种LLM模型，支持chatglm3等本地模型。接入通义千问, deepseekcoder, 讯飞星火, 文心一言, llama2, rwkv, claude2, moss等。

  Language:Python65.7k8.1k

• dengjianyuan/Survey_AI_Drug_Discovery

  31463

• benedekrozemberczki/SimGNN

  A PyTorch implementation of "SimGNN: A Neural Network Approach to Fast Graph Similarity Computation" (WSDM 2019).

  Language:Python759147

• mcs07/MolVS

  Molecule Validation and Standardization

  Language:Python15952

• adalke/mmpdb

  A package to identify matched molecular pairs and use them to predict property changes.

  Language:Python242

• dreadlesss/rdkit_summary

  rdkit总结与实践

  Language:Jupyter Notebook21389

• ChandlerBang/awesome-self-supervised-gnn

  Papers about pretraining and self-supervised learning on Graph Neural Networks (GNN).

  Language:Python1.6k164

• wzxxxx/MGA

  MGA

  Language:Jupyter Notebook4214

• PyGCL/PyGCL

  PyGCL: A PyTorch Library for Graph Contrastive Learning

  Language:Python89896

• hcji/PyFingerprint

  Python tool for generate fingerprints of a molecule

  Language:Python7232

• githubXin123/multiobj-rationale

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

  1

• MolecularAI/ReinventCommunity

  Language:Jupyter Notebook15456