Repositories list

• chemteb

  Public
  ChemTEB: Chemical Text Embedding Benchmark

  Jupyter Notebook

  •

  Apache License 2.0

  •294•1•0•0•Updated Jan 12, 2025Jan 12, 2025

• mamba-tabular

  Public
  Mambular is a Python package that simplifies tabular deep learning by providing a suite of models for regression, classification, and distributional regression tasks. It includes models such as Mambular, TabM, FT-Transformer, TabulaRNN, TabTransformer, and tabular ResNets.

  noderegressionclassification+ 16rnnresnetdeeplearningpreprocessingssmmambatabular+ 9

  Python

  •

  MIT License

  •11•173•15•0•Updated Jan 10, 2025Jan 10, 2025

• xeredar

  Public
  Functions for automated statistical analysis of Xenopus Eleutherembryonic Thyroid Assays (XETA), Rapid Androgen Disruption Activity Reporter (RADAR) assays and Rapid Estrogen Activity In Vitro (REACTIV) assays.

  radarhazard-assessmentmixed-models+ 3xetareactivendocrine-disruptor

  HTML

  •0•0•0•0•Updated Jan 8, 2025Jan 8, 2025

• MolPipeline

  Public
  A Python package for processing molecules with RDKit in scikit-learn

  Python

  •

  MIT License

  •10•162•22•5•Updated Jan 7, 2025Jan 7, 2025

• mlipx

  Public
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside powerful visualization and comparison tools.

  machine-learningmaterials-informaticstesting-framework+ 2interatomic-potentialsmlips

  Python

  •

  MIT License

  •5•66•2•1•Updated Dec 24, 2024Dec 24, 2024

• mlipx-hub

  Public
  The home of mlipx recipes and result data that can be updated by community members with new models and testing protocols. This repo can then be used with remote zndraw portal for quick visualization and analysis.

  Python

  •

  GNU General Public License v3.0

  •0•1•0•0•Updated Dec 4, 2024Dec 4, 2024

• svelte-spectre

  Public
  UI-kit based on *spectre.css* and powered by *svelte*

  spectrespectre-cssspectre-css-framework+ 1svelte

  Svelte

  •

  BSD 3-Clause "New" or "Revised" License

  •5•22•5•3•Updated Nov 28, 2024Nov 28, 2024

• precomplex_generator

  Public
  The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) based on single-ended reaction path optimization algorithms.

  quantum-chemistryreaction-networkreaction-mechanism+ 1transition-state

  Python

  •

  GNU General Public License v3.0

  •5•7•1•1•Updated Oct 9, 2024Oct 9, 2024

• metis-gui

  Public
  Modular standalone fat-client GUI for X-ray diffraction data simulations, analysis, and sharing

  sveltesveltejsoptimade+ 1optimade-api

  Svelte

  •

  BSD 3-Clause "New" or "Revised" License

  •5•8•7•6•Updated Sep 24, 2024Sep 24, 2024

• cheminformatics_ci_cd_template

  Public
  A CI/CD template for python projects using github actions

  Python

  •0•3•0•0•Updated Sep 10, 2024Sep 10, 2024

• pytopas

  Public
  Bruker's TOPAS X-ray diffraction calculations parser

  x-ray-physicsx-ray-spectroscopymaterials-science+ 4materials-informaticsx-ray-diffractionx-ray-imagesmaterials-design

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •2•6•0•3•Updated Aug 27, 2024Aug 27, 2024

• rormula

  Public
  Formula parser and evaluator for Wilkinson Notation and dataframes arithmetics

  parserdoeexperimental-design+ 1wilkinson

  Rust

  •

  BSD 3-Clause "New" or "Revised" License

  •0•4•0•0•Updated Jul 30, 2024Jul 30, 2024

• neural-fingerprint-uncertainty

  Public
  Python

  •

  MIT License

  •0•7•1•0•Updated Jul 25, 2024Jul 25, 2024

• rxnmapper

  Public
  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

  Python

  •

  MIT License

  •71•0•0•0•Updated Jul 2, 2024Jul 2, 2024

• EnzSolvStab

  Public
  Studying Enzyme stability in organic co-solvents

  Jupyter Notebook

  •

  MIT License

  •0•2•0•0•Updated May 21, 2024May 21, 2024

• metis-backend

  Public
  Scientific server implementation for the cloud environment

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •4•7•8•0•Updated May 15, 2024May 15, 2024

• ARCANA

  Public
  Package for the early-stage analysis and lifecycle monitoring of battery degradation

  Python

  •

  MIT License

  •4•21•1•1•Updated Mar 16, 2024Mar 16, 2024

• metis-bff

  Public
  Backend-for-frontend for Metis

  JavaScript

  •

  BSD 3-Clause "New" or "Revised" License

  •5•7•14•10•Updated Feb 1, 2024Feb 1, 2024

• pore_forming_protein_DLM

  Public
  Python

  •

  MIT License

  •0•1•0•0•Updated Aug 9, 2023Aug 9, 2023

• mopti

  Public
  Lightweight tools for experimental design and multi-objective optimization.

  bayesian-optimizationmultiobjective-optimizationexperimental-design+ 2pythonoptimization

  Python

  •3•29•9•0•Updated Jul 6, 2023Jul 6, 2023

• EPPOontology

  Public
  Ontology for the respresentation of the information available in the EPPO Global Database.

  semanticsplantsseeds+ 2pestschemical-industry

  BSD 3-Clause "New" or "Revised" License

  •0•6•0•0•Updated Jun 19, 2023Jun 19, 2023

• doe

  Public
  Python package for flexible generation of D-optimal experimental designs

  pythonoptimizationdesign-of-experiments+ 1experimental-design

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •6•12•3•1•Updated Jun 6, 2023Jun 6, 2023

• rfieldclimate

  Public
  An R client for Fieldclimate API

  rapi-client

  R

  •

  GNU General Public License v3.0

  •1•2•1•0•Updated Mar 27, 2023Mar 27, 2023

• rzentra

  Public archive
  An R client for Zentra Cloud API

  rapi-client

  R

  •

  GNU General Public License v3.0

  •0•3•0•0•Updated Mar 16, 2023Mar 16, 2023

• mace

  Public
  MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

  Python

  •

  Other

  •224•1•0•0•Updated Feb 27, 2023Feb 27, 2023

• mbo

  Public
  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •0•4•0•0•Updated Nov 9, 2022Nov 9, 2022

• pyTEM

  Public
  Control and Automation of Transmission Electron Microscopes

  automationcontrollerscripting+ 5uedtemtransmission-electron-microscopymicrocrystal-electron-diffractionpython

  Python

  •

  MIT License

  •1•8•0•0•Updated Aug 12, 2022Aug 12, 2022

• shinyshval

  Public
  HTML

  •

  European Union Public License 1.2

  •0•0•0•0•Updated Jun 29, 2022Jun 29, 2022

• expression_explorer

  Public
  R

  •

  GNU Affero General Public License v3.0

  •0•2•0•0•Updated Jun 2, 2022Jun 2, 2022

• .github

  Public
  0•0•0•0•Updated Apr 23, 2022Apr 23, 2022