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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

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.

iacta

Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"

intro_pharma_ai

This repository contains the Juptyter Notebooks described in the following Publication

learn-machine-learning

machine-learning-for-physicists

Code for "Machine Learning for Physicists 2020" lecture series

morfeus

A Python package for calculating molecular features

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:​

nmp_qc

Our own implementation of Neural Message Passing for Computer Vision paper

ochem-data

published organic chemistry data. This is a fork of original repo (link below). Automatically pulled by bot.

openchem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

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.

pyscf

Python module for quantum chemistry

python-machine-learning-book-2nd-edition

The "Python Machine Learning (2nd edition)" book code repository and info resource

rdkit

The official sources for the RDKit library

reinforcement_learning_tutorial_with_demo

Reinforcement Learning Tutorial with Demo: DP (Policy and Value Iteration), Monte Carlo, TD Learning (SARSA, QLearning), Function Approximation, Policy Gradient, DQN, Imitation, Meta Learning, Papers, Courses, etc..

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).

scienceplots

Matplotlib styles for scientific plotting

selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

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.

tartarus

A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

xtb

Semiempirical Extended Tight-Binding Program Package