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    68 repositories

    • qcbm

      Public
      Jupyter Notebook
      •
      Apache License 2.0
      •1•2•0•0•Updated Oct 18, 2024Oct 18, 2024

    • MinimalLLM

      Public
      Minimal & Handy interfaces for using LLMs
      Python
      •2•0•0•0•Updated Sep 30, 2024Sep 30, 2024

    • selfies

      Public
      Robust representation of semantically constrained graphs, in particular for molecules in chemistry
      Python
      •
      Apache License 2.0
      •129•680•5•1•Updated Aug 20, 2024Aug 20, 2024

    • stoned-selfies

      Public
      This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
      Jupyter Notebook
      •36•121•1•0•Updated Aug 13, 2024Aug 13, 2024

    • waveflow

      Public
      Boundary-conditioned normalizing flows for electronic structures.
      Python
      •0•3•0•0•Updated Jul 20, 2024Jul 20, 2024

    • MERMES

      Public
      Multimodal Reaction Mining pipeline for ElectroSynthesis: extract reaction information from figures
      llmelectrosynthesis
      Python
      •
      Apache License 2.0
      •1•4•0•0•Updated Jul 10, 2024Jul 10, 2024

    • CompositeMS

      Public
      Python
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Jun 5, 2024Jun 5, 2024

    • Pasithea

      Public
      Deep Molecular Dreaming
      Python
      •
      MIT License
      •7•24•4•1•Updated May 25, 2024May 25, 2024

    • Beyond-Molecular-Structure-ML-for-OPV-Materials-Devices

      Public
      Python
      •5•13•0•0•Updated May 9, 2024May 9, 2024

    • quantum-generative-models

      Public
      Python
      •2•6•0•0•Updated May 8, 2024May 8, 2024

    • Tartarus

      Public
      A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
      Python
      •7•72•2•0•Updated Apr 21, 2024Apr 21, 2024

    • 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 Mar 29, 2024Mar 29, 2024

    • electrode-polishing

      Public
      Python
      •0•1•0•0•Updated Feb 9, 2024Feb 9, 2024

    • olympus

      Public
      Olympus: a benchmarking framework for noisy optimization and experiment planning
      machine-learningchemistrymaterials-scienceexperimental-designoptimization
      Jupyter Notebook
      •
      MIT License
      •22•81•24•3•Updated Jan 11, 2024Jan 11, 2024

    • 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
      •2•4•0•0•Updated Dec 8, 2023Dec 8, 2023

    • acdc_laser

      Public
      Python
      •0•8•1•0•Updated Oct 26, 2023Oct 26, 2023

    • atlas

      Public
      A brain for self-driving laboratories
      Python
      •
      MIT License
      •9•26•1•1•Updated Oct 5, 2023Oct 5, 2023

    • atlas-unknown-constraints

      Public
      Unknown constraints in Bayesian optimization benchmark with Atlas
      Jupyter Notebook
      •
      MIT License
      •0•5•0•0•Updated Oct 3, 2023Oct 3, 2023

    • DELFI

      Public
      Python
      •1•1•0•0•Updated Sep 13, 2023Sep 13, 2023

    • 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
      •0•1•0•0•Updated Aug 2, 2023Aug 2, 2023

    • aspuru-guzik-group.github.io

      Public
      0•0•0•0•Updated Jul 29, 2023Jul 29, 2023

    • group-selfies

      Public
      Jupyter Notebook
      •
      Apache License 2.0
      •10•52•5•0•Updated Jul 12, 2023Jul 12, 2023

    • da_for_polymers

      Public
      Augmenting Polymer Datasets via Iterative Rearrangement
      Python
      •1•10•0•0•Updated Jun 30, 2023Jun 30, 2023

    • dionysus

      Public
      For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital Discovery: https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00146b
      chemistrycheminformaticsbiologycalibrationprobabilistic-models
      Python
      •
      MIT License
      •2•19•0•0•Updated May 11, 2023May 11, 2023

    • chemical_vae

      Public
      Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
      Python
      •
      Apache License 2.0
      •183•493•37•4•Updated Mar 24, 2023Mar 24, 2023

    • gryffin

      Public
      Python
      •
      Apache License 2.0
      •24•51•15•4•Updated Mar 14, 2023Mar 14, 2023

    • themachine-pycontrol

      Public
      Repository for Python control of The Machine synthesis robot
      Apache License 2.0
      •0•0•0•1•Updated Feb 21, 2023Feb 21, 2023

    • VFVS-docking-new

      Public
      VirtualFlow for Virtual Screening
      Shell
      •
      GNU General Public License v2.0
      •61•0•0•0•Updated Dec 9, 2022Dec 9, 2022

    • chemspyd

      Public
      MIT License
      •0•0•5•0•Updated Oct 13, 2022Oct 13, 2022

    • long-acting-injectables

      Public
      Code and results for Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables
      Jupyter Notebook
      •
      MIT License
      •5•9•0•0•Updated Sep 29, 2022Sep 29, 2022