Algorithmic process optimization and AI experiment design
☆47Nov 21, 2025Updated 7 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:
- A Python tool for creating and downsampling chemical pointclouds.☆13Apr 18, 2025Updated last year
- Bayesian Optimization and Design of Experiments☆490Updated this week
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆20Apr 15, 2026Updated 3 months ago
- Materials for ACerS Automated Experiment Course☆20Apr 11, 2026Updated 3 months ago
- Bayesian optimization based on Gaussian processes☆13Dec 2, 2022Updated 3 years ago
- 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.
- [Chemical Engineering Research and Design] This work serves as a first step to develop a foundation model for generic chemical reactor mo…☆19Mar 21, 2026Updated 3 months ago
- A curated biochemical database that integrates and refines data from KEGG and ATLAS databases to support precise analyses of biochemical …☆16May 13, 2026Updated 2 months ago
- Lemon8 wrapper in Python☆11Sep 28, 2024Updated last year
- LillyMol Public Code☆137Aug 28, 2025Updated 10 months ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆98Nov 24, 2024Updated last year
- 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 2 years ago
- Deep learning application for predicting ocean wave behaviors.☆16May 31, 2020Updated 6 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆31Jan 23, 2025Updated last year
- Molecular bloom filter tool☆130Mar 23, 2026Updated 3 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- Xray Image Classifier in collaboration with Chulalongkorn University Computational Molecular Biology Research Group☆12Aug 18, 2020Updated 5 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- PyTorch Autodiff DFT-D3 Implementation.☆25Jul 13, 2026Updated last week
- LLM-powered agents for scientific research automation☆88Updated this week
- ELViM is a method for visualizing the energy landscapes of biomolecules simulations.☆16Aug 18, 2025Updated 11 months ago
- 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.
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Sep 10, 2022Updated 3 years ago
- ☆13Jun 10, 2024Updated 2 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- A tool to optimize real world problems☆127Jul 1, 2026Updated 2 weeks ago
- ☆17Mar 25, 2025Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆27Feb 9, 2024Updated 2 years ago
- Code for our paper Re-balancing Variational Autoencoder Loss for Molecule Sequence Generation.☆12Sep 4, 2022Updated 3 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆36Apr 29, 2026Updated 2 months ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆25Dec 21, 2017Updated 8 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆28Apr 6, 2022Updated 4 years ago
- Flow Matching for Electron Redistribution☆149May 29, 2026Updated last month
- ☆32Mar 14, 2021Updated 5 years ago
- FoKL-GP implements Karhunen-Loève decomposed Gaussian processes with built-in forward variable selection. Decomposed GPs are key to embed…☆18May 19, 2026Updated 2 months ago
- Package to perform minimum-distance distribution analyses of complex solute-solvent interactions☆25Jun 26, 2026Updated 3 weeks ago
- 🎓Automatically Update AI4Chem Papers Daily using Github Actions☆28Jul 13, 2026Updated last week