Algorithmic process optimization and AI experiment design
☆45Nov 21, 2025Updated 4 months ago
Alternatives and similar repositories for obsidian
Users that are interested in obsidian are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Bayesian Optimization and Design of Experiments☆446Apr 2, 2026Updated last week
- A Python tool for creating and downsampling chemical pointclouds.☆13Apr 18, 2025Updated 11 months ago
- Materials for ACerS Automated Experiment Course☆20Sep 26, 2025Updated 6 months ago
- LillyMol Public Code☆134Aug 28, 2025Updated 7 months ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆98Nov 24, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Framework for Object Oriented Modelling of Bioprocesses☆18Feb 18, 2021Updated 5 years ago
- Flow Matching for Electron Redistribution☆136Jan 23, 2026Updated 2 months ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Jul 12, 2024Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 years ago
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆30Jan 23, 2025Updated last year
- PyTorch Autodiff DFT-D3 Implementation.☆24Mar 24, 2026Updated 2 weeks ago
- ☆46Dec 30, 2025Updated 3 months ago
- LLM-powered agents for scientific research automation☆54Updated this week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Molecular bloom filter tool☆129Mar 23, 2026Updated 2 weeks ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- ELViM is a method for visualizing the energy landscapes of biomolecules simulations.☆12Aug 18, 2025Updated 7 months ago
- [Chemical Engineering Research and Design] This work serves as a first step to develop a foundation model for generic chemical reactor mo…☆16Mar 21, 2026Updated 2 weeks ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆25Aug 9, 2022Updated 3 years ago
- FoKL-GP implements Karhunen-Loève decomposed Gaussian processes with built-in forward variable selection. Decomposed GPs are key to embed…☆18Dec 6, 2025Updated 4 months ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Sep 10, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A brain for self-driving laboratories☆48May 21, 2025Updated 10 months ago
- A tool to optimize real world problems☆121Feb 13, 2026Updated last month
- Claude Code is an agentic coding tool that lives in your terminal, understands your codebase, and helps you code faster by executing rout…☆47Mar 31, 2026Updated last week
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆36Feb 11, 2026Updated 2 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Code for our paper Re-balancing Variational Autoencoder Loss for Molecule Sequence Generation.☆11Sep 4, 2022Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Feb 9, 2024Updated 2 years ago
- Package to perform minimum-distance distribution analyses of complex solute-solvent interactions☆23Apr 1, 2026Updated last week
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Dec 21, 2017Updated 8 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Cost-aware Bayesian optimization via the Pandora's box Gittins index☆14Aug 8, 2025Updated 8 months ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆54Dec 16, 2022Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆28Apr 6, 2022Updated 4 years ago
- 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 7 months ago
- ☆32Mar 14, 2021Updated 5 years ago
- ☆29Jul 28, 2023Updated 2 years ago