Ruan-Yixiang / AROPSLinks
AROPS: A Framework of Automated Reaction Optimization with Parallelized Scheduling
☆11Updated 2 years ago
Alternatives and similar repositories for AROPS
Users that are interested in AROPS are comparing it to the libraries listed below
Sorting:
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ☆54Updated 2 months ago
- ☆49Updated 3 years ago
- Object-oriented refactoring of the YARP package☆24Updated last month
- A Reinforcement Framework for Inverse Design of MOFs☆34Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- Multimodal aid for mining of chemical reactions from PDFs☆32Updated 5 months ago
- A Python library for prediction of polymeric material properties.☆22Updated 3 years ago
- Basic sanity checks for MOFs.☆32Updated 2 years ago
- code for ZStruct-2☆14Updated last year
- hierachical automation of the natural sciences☆23Updated 10 months ago
- ☆11Updated 3 months ago
- ☆13Updated 2 years ago
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆23Updated last year
- ☆34Updated 3 months ago
- ☆19Updated last year
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆22Updated 3 years ago
- ☆15Updated 4 years ago
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- ☆35Updated 5 months ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Depiction of Potential Energy Surfaces☆18Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆22Updated 5 months ago
- python code for Multi-Coordinate Driving (MCD) method☆14Updated last year
- ☆15Updated 2 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆25Updated 2 months ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆87Updated 3 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago