Repositories list

• secs

  Public
  SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.

  Jupyter Notebook

  •

  Other

  •3•20•4•0•Updated Oct 3, 2025Oct 3, 2025

• macbench

  Public
  Probing the limitations of multimodal language models for chemistry and materials research

  benchmarkmaterialschemistry+ 4vlmllmvllmmutlimodal

  Python

  •

  MIT License

  •0•19•7•4•Updated Oct 1, 2025Oct 1, 2025

• GPMs-book

  Public
  TeX

  •

  MIT License

  •0•9•3•1•Updated Sep 30, 2025Sep 30, 2025

• PolyMetriX

  Public
  PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.

  machine-learningpolymer-informaticsphysics-informed-featurization+ 1curated-tg-dataset

  Python

  •

  MIT License

  •5•20•0•0•Updated Sep 30, 2025Sep 30, 2025

• secs-app

  Public
  The app to run SECS.

  Python

  •

  GNU Affero General Public License v3.0

  •0•3•0•0•Updated Sep 17, 2025Sep 17, 2025

• manege

  Public
  Manège is an automatic benchmarking space for evaluating the capabilities of LLMs

  Python

  •

  MIT License

  •0•1•6•0•Updated Sep 16, 2025Sep 16, 2025

• chembench

  Public
  How good are LLMs at chemistry?

  benchmarkmachine-learningchemistry+ 5safetymaterials-sciencellmllmsllms-benchmarking

  Python

  •

  MIT License

  •13•116•54•5•Updated Sep 11, 2025Sep 11, 2025

• lamalab.github.io

  Public
  HTML

  •1•3•6•0•Updated Sep 11, 2025Sep 11, 2025

• llm-tutorial

  Public
  Tutorial on LLMs and agents

  Jupyter Notebook

  •

  MIT License

  •14•25•0•0•Updated Sep 10, 2025Sep 10, 2025

• UniPolymer

  Public
  MoleculeBind is a machine-learning framework for chemistry, where we target unifying various molecular representations into one common latent space (SELFIES, SMILES, Graph, Structures, Fingerprints, Molecular Spectra)

  Jupyter Notebook

  •

  Other

  •3•0•0•0•Updated Aug 19, 2025Aug 19, 2025

• chem-env

  Public
  Python

  •

  Apache License 2.0

  •2•1•0•1•Updated Aug 13, 2025Aug 13, 2025

• lama-aesthetics

  Public
  Plotting styles and helpers by LamaLab

  Python

  •

  MIT License

  •0•3•3•0•Updated Aug 8, 2025Aug 8, 2025

• chem-caption

  Public
  Python

  •

  MIT License

  •1•4•19•0•Updated Aug 7, 2025Aug 7, 2025

• chempile

  Public
  ChemPile project

  Python

  •

  MIT License

  •46•18•0•1•Updated Jul 31, 2025Jul 31, 2025

• copolymer-reactivity

  Public
  Jupyter Notebook

  •

  MIT License

  •0•1•1•0•Updated Jul 21, 2025Jul 21, 2025

• photocat-hte

  Public
  Python

  •

  MIT License

  •1•2•8•0•Updated Jul 17, 2025Jul 17, 2025

• LamaBlueprint

  Public
  Template for all LamaLab GitHub repositories.

  Python

  •

  MIT License

  •162•0•0•0•Updated Jul 17, 2025Jul 17, 2025

• PolyStabilis

  Public
  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Jul 15, 2025Jul 15, 2025

• data-extraction-tutorial

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Jul 3, 2025Jul 3, 2025

• toolminutes

  Public
  JavaScript

  •9•7•3•2•Updated Jul 1, 2025Jul 1, 2025

• matextract-book

  Public
  Jupyter Notebook

  •

  MIT License

  •5•43•13•6•Updated Jun 30, 2025Jun 30, 2025

• rag-tutorial

  Public
  Jupyter Notebook

  •0•2•0•0•Updated Jun 23, 2025Jun 23, 2025

• MolScribe

  Public
  Robust Molecular Structure Recognition with Image-to-Graph Generation

  Python

  •

  MIT License

  •53•0•0•0•Updated May 11, 2025May 11, 2025

• irt-on-bench

  Public
  Systematic analysis of benchmark results

  Python

  •

  MIT License

  •0•2•1•0•Updated Apr 15, 2025Apr 15, 2025

• promptstore

  Public
  promptprompt-toolkitllm

  Python

  •

  MIT License

  •0•5•1•0•Updated Apr 10, 2025Apr 10, 2025

• pyepal

  Public
  Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.

  machine-learninghacktoberfestactive-learning+ 3paretomultiobjectivepython

  Python

  •

  Apache License 2.0

  •6•41•16•9•Updated Mar 20, 2025Mar 20, 2025

• eval-cards

  Public
  MIT License

  •0•5•0•0•Updated Mar 13, 2025Mar 13, 2025

• RxnScribe

  Public
  A Sequence Generation Model for Reaction Diagram Parsing

  Jupyter Notebook

  •

  MIT License

  •24•0•0•0•Updated Mar 13, 2025Mar 13, 2025

• structuregraph-helpers

  Public
  Helpers for working with pymatgen structure graphs.

  chemistrygraphstructure+ 5materials-sciencematerials-informaticspymatgencomputational-materials-sciencestructure-graph

  Python

  •

  MIT License

  •3•12•10•1•Updated Feb 4, 2025Feb 4, 2025

• chembench-paper

  Public
  HTML

  •

  MIT License

  •1•25•7•2•Updated Jan 22, 2025Jan 22, 2025