chemical-reactions - 技术专题

A tool for retrosynthetic planning

3d engine implementation in DNA code!

Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.

a unified framework for modeling chemically reactive systems

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)

This repository contains a practical course designed for chemical engineers that want to learn how to solve exercises and program in Python. The course will cover various topics, such as basic Python syntax, data structures, solving ODEs, stoichiometry, data visualization and basic data analysis.

A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

🧪 A comprehensive chemistry library for Python.

Computer-aided synthesis planning

User-friendly 2D chemical structure drawing tool

A Survey on Knowledge Graphs in AI for Science

a unified cross-architecture heterogeneous CFD solver

Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.

A code for calculating the standard state thermodynamic properties at a given temperature and pressure.

Julia Catalyst.jl importers for various reaction network file formats like BioNetGen and stoichiometry matrices

Python library for optimizing molecular structures and determining chemical reaction pathways.

A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction

Updated fast, rule-free atom mapping for chemical reactions with a full pipeline to train, select, and evaluate your own RXNMapper/ALBERT model.

A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.