Pinned Repositories
academicpages.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
ai4chem_course
EPFL CH-457 "AI for chemistry"
autodE
automated reaction profile generation
awesome-python-chemistry
A curated list of Python packages related to chemistry
chatgpt-retrieval-plugin
The ChatGPT Retrieval Plugin lets you easily find personal or work documents by asking questions in natural language.
CHEM101.6
chemprop
Message Passing Neural Networks for Molecule Property Prediction
dmol-book
Deep learning for molecules and materials book
Energy_Diagram_Plotter_CDXML
A tool to create pixel-accurate energy diagrams as ChemDraw object
iacta
Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"
ElioChen's Repositories
ElioChen/iacta
Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"
ElioChen/academicpages.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
ElioChen/ai4chem_course
EPFL CH-457 "AI for chemistry"
ElioChen/autodE
automated reaction profile generation
ElioChen/awesome-python-chemistry
A curated list of Python packages related to chemistry
ElioChen/chatgpt-retrieval-plugin
The ChatGPT Retrieval Plugin lets you easily find personal or work documents by asking questions in natural language.
ElioChen/CHEM101.6
ElioChen/chemprop
Message Passing Neural Networks for Molecule Property Prediction
ElioChen/dmol-book
Deep learning for molecules and materials book
ElioChen/Energy_Diagram_Plotter_CDXML
A tool to create pixel-accurate energy diagrams as ChemDraw object
ElioChen/Graphormer
Graphormer is a deep learning package that allows researchers and developers to train custom models for molecule modeling tasks. It aims to accelerate the research and application in AI for molecule science, such as material design, drug discovery, etc.
ElioChen/intro_pharma_ai
This repository contains the Juptyter Notebooks described in the following Publication
ElioChen/learn-machine-learning
ElioChen/machine-learning-for-physicists
Code for "Machine Learning for Physicists 2020" lecture series
ElioChen/morfeus
A Python package for calculating molecular features
ElioChen/NJUCS-Course-Material
南京大学计算机系 课程资料 作业 代码 实验报告 NJU-CS 课程分享计划 :rice:
ElioChen/nmp_qc
Our own implementation of Neural Message Passing for Computer Vision paper
ElioChen/ochem-data
published organic chemistry data. This is a fork of original repo (link below). Automatically pulled by bot.
ElioChen/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
ElioChen/pharmamind-molminer
PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design techniques, which is suitable for real-world novel drug R&D.
ElioChen/pyscf
Python module for quantum chemistry
ElioChen/python-machine-learning-book-2nd-edition
The "Python Machine Learning (2nd edition)" book code repository and info resource
ElioChen/rdkit
The official sources for the RDKit library
ElioChen/rxnmapper
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
ElioChen/SciencePlots
Matplotlib styles for scientific plotting
ElioChen/selfies
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
ElioChen/Solution_for_Every_Gaussian_Error_Message
Reliable explanation and ways to solve the error messages for the Gaussian quantum chemistry program. This is a per request English translation for a long blog in Chinese I wrote a few years back.
ElioChen/Tartarus
A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
ElioChen/xtb
Semiempirical Extended Tight-Binding Program Package
ElioChen/you-get
:arrow_double_down: Dumb downloader that scrapes the web