AROPS: A Framework of Automated Reaction Optimization with Parallelized Scheduling
☆11Feb 28, 2023Updated 3 years ago
Alternatives and similar repositories for AROPS
Users that are interested in AROPS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- RunAI&KG prize winner of the 2024 LLM hackathon in materials and chemistry. Create a glossary out of your manuscript in materials and che…☆12Aug 15, 2025Updated last year
- InsightGraph: A Visual Journey through Materials Articles☆18Jul 20, 2023Updated 3 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- ☆40Nov 27, 2024Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆16Oct 15, 2025Updated 10 months ago
- ☆15Jun 18, 2024Updated 2 years ago
- Teaching Material☆15Oct 2, 2024Updated last year
- A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials and chemical f…☆14Nov 19, 2025Updated 8 months ago
- ☆16Sep 16, 2025Updated 10 months ago
- Sequential Learning App for Materials Discovery ("SLAMD") - Web Version☆21Apr 2, 2025Updated last year
- Another Molecular String Representation☆10Updated this week
- Heteroscedastic Bayesian Optimisation in Numpy☆24Feb 15, 2023Updated 3 years ago
- ☆24Nov 24, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Extract structure-functions from data using XAI and LLMs☆27Jan 20, 2025Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆35Sep 4, 2024Updated last year
- ☆24Jul 25, 2024Updated 2 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 3 years ago
- ☆24Dec 17, 2025Updated 7 months ago
- Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-c…☆85Jul 29, 2026Updated 2 weeks ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 5 years ago
- Bayesian MPNNs for Molecular Property Prediction☆30Dec 30, 2020Updated 5 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆32Nov 15, 2022Updated 3 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- Molar is a database management to make it easy to store experiment whether computational or not☆12Jul 15, 2022Updated 4 years ago
- a curated list of resources for everyone interested in learning about digital chemistry☆49Jan 25, 2026Updated 6 months ago
- Simple User-Friendly Reaction Format☆19Aug 5, 2026Updated last week
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆30Apr 5, 2025Updated last year
- Alpha mining with DEAP-based genetic programming.☆11Jul 7, 2023Updated 3 years ago
- Atom-in-SMILES tokenizer for SMILES strings.☆45Jul 29, 2024Updated 2 years ago
- ☆19Aug 4, 2024Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- AnIML XML schemas☆20Oct 27, 2025Updated 9 months ago
- Chemical intuition for surface science in a package.☆63May 8, 2026Updated 3 months ago
- AiiDA plugin for Gaussian quantum chemistry software☆12Feb 21, 2026Updated 5 months ago
- ☆48Jun 10, 2026Updated 2 months ago
- Examples to deploy neural-network-based sub-grid drag model in C++ platforms (OpenFOAM and CFDEM)☆19Jan 23, 2021Updated 5 years ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆23Sep 20, 2021Updated 4 years ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago