9 results found Sort:
- Filter by Primary Language:
- Python (4)
- C++ (2)
- HTML (1)
- Julia (1)
- Jupyter Notebook (1)
- +
A tool for retrosynthetic planning
Created
2020-06-11
136 commits to master branch, last one 3 months ago
Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.
Created
2017-02-06
4,451 commits to master branch, last one 7 days ago
a unified framework for modeling chemically reactive systems
Created
2017-03-20
9,420 commits to main branch, last one 3 days ago
Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (ht...
Created
2020-07-09
35 commits to master branch, last one 3 years ago
Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
Created
2023-02-28
271 commits to main branch, last one 3 months ago
🧪 A comprehensive chemistry library for Python.
Created
2020-09-14
347 commits to master branch, last one 2 years ago
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
Created
2019-10-10
457 commits to master branch, last one about a year ago
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 ...
Created
2023-01-30
35 commits to main branch, last one 5 months ago
a unified cross-architecture heterogeneous CFD solver
Created
2023-11-29
24 commits to main branch, last one about a month ago