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    87 repositories

    • cdmx-radxa-flash

      Public
      Shell
      •0•0•0•0•Updated Aug 7, 2026Aug 7, 2026

    • cdmx-local-ai

      Public
      Local AI in the Radxa 3W, for the CDMX workshop
      Python
      •0•0•0•0•Updated Aug 7, 2026Aug 7, 2026

    • cdmx-bayesopt

      Public
      Lightweight 2-D Bayesian optimization for the CDMX Radxa workshop
      Python
      •
      MIT License
      •0•0•0•0•Updated Aug 6, 2026Aug 6, 2026

    • mrna-structure-catalog

      Public
      Browsable forna-style catalog of DeRNA mRNA secondary structures (GitHub Pages)
      Python
      •0•0•0•0•Updated Aug 6, 2026Aug 6, 2026

    • librint

      Public
      Rust
      •
      Apache License 2.0
      •0•1•1•8•Updated Aug 2, 2026Aug 2, 2026

    • schedule-logs

      Public
      schedule logs for meetings and submeetings
      Python
      •2•0•0•0•Updated Jul 21, 2026Jul 21, 2026

    • cdmx-tutorials

      Public
      Tutorials for Matter Lab Workshop (CDMX)
      MIT License
      •0•0•0•0•Updated Jul 15, 2026Jul 15, 2026

    • clari

      Public
      Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching
      Python
      •
      MIT License
      •2•32•0•0•Updated Jul 11, 2026Jul 11, 2026

    • C-LBCS

      Public
      Machine learning of measurement schemes for efficient quantum observable estimation
      Python
      •
      MIT License
      •0•0•0•0•Updated Jul 8, 2026Jul 8, 2026

    • ssh-skill

      Public
      Shell
      •0•0•0•0•Updated May 19, 2026May 19, 2026

    • benchq-agent-docs

      Public
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Apr 20, 2026Apr 20, 2026

    • stiefelFM

      Public
      Code for "Stiefel Flow Matching for Moment-Constrained Structure Elucidation"
      Jupyter Notebook
      •
      MIT License
      •0•11•0•0•Updated Apr 20, 2026Apr 20, 2026

    • ElAgenteEstructuralCaseStudies

      Public
      This repo contains raw data result from Estructural agent geometry manipulations.
      0•2•0•0•Updated Feb 5, 2026Feb 5, 2026

    • kreed

      Public
      Code for Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance
      Jupyter Notebook
      •
      MIT License
      •0•5•0•0•Updated Feb 2, 2026Feb 2, 2026

    • TreeWriter

      Public
      TypeScript
      •
      MIT License
      •5•10•0•0•Updated Feb 2, 2026Feb 2, 2026

    • TreeReader

      Public
      0•5•0•0•Updated Dec 13, 2025Dec 13, 2025

    • Parallelized-DFT-ORCA

      Public
      Python
      •2•4•0•0•Updated Nov 27, 2025Nov 27, 2025

    • quetzal

      Public
      A scalable architecture for generating 3D molecules atom-by-atom
      HTML
      •
      MIT License
      •5•15•0•0•Updated Sep 6, 2025Sep 6, 2025

    • MERMaid

      Public
      Multimodal aid for mining of chemical reactions from PDFs
      Python
      •
      MIT License
      •5•39•1•0•Updated Jun 25, 2025Jun 25, 2025

    • atlas-unknown-constraints

      Public
      Unknown constraints in Bayesian optimization benchmark with Atlas
      Jupyter Notebook
      •
      MIT License
      •0•6•0•0•Updated May 30, 2025May 30, 2025

    • atlas

      Public
      A brain for self-driving laboratories
      Python
      •
      MIT License
      •14•53•1•0•Updated May 21, 2025May 21, 2025

    • selfies

      Public
      Robust representation of semantically constrained graphs, in particular for molecules in chemistry
      Python
      •
      Apache License 2.0
      •147•859•5•3•Updated May 17, 2025May 17, 2025

    • Tartarus

      Public
      A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
      Python
      •9•84•2•0•Updated May 11, 2025May 11, 2025

    • ReprNet

      Public
      Build Representation Network with Python
      Python
      •0•3•2•0•Updated Apr 11, 2025Apr 11, 2025

    • qcbm

      Public
      Jupyter Notebook
      •
      Apache License 2.0
      •2•2•0•0•Updated Mar 17, 2025Mar 17, 2025

    • Rational-design-of-organic-molecules-with-inverted-gaps

      Public
      Code and data for "Rational Design of Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet".
      Other
      •1•2•0•0•Updated Jan 16, 2025Jan 16, 2025

    • Artificial-Design-of-Organic-Emitters

      Public
      Code and data for "Artificial Design of Organic Emitters via a Genetic Algorithm Enhanced by a Deep Neural Network".
      Python
      •3•4•0•0•Updated Jan 16, 2025Jan 16, 2025

    • stereogeneration

      Public
      Testing generation of molecules with stereoisomers.
      Python
      •
      MIT License
      •1•5•0•0•Updated Dec 23, 2024Dec 23, 2024

    • olympus

      Public
      Olympus: a benchmarking framework for noisy optimization and experiment planning
      machine-learningchemistryoptimization
      machine-learningchemistryoptimizationmaterials-scienceexperimental-design
      Jupyter Notebook
      •
      MIT License
      •30•102•23•3•Updated Nov 24, 2024Nov 24, 2024

    • MinimalLLM

      Public
      Minimal & Handy interfaces for using LLMs
      Python
      •3•1•0•0•Updated Sep 30, 2024Sep 30, 2024
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