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    56 repositories

    • brxngenerator

      Public
      A binary-version of rxngenerator
      Python
      •
      MIT License
      •1•4•0•0•Updated Sep 16, 2025Sep 16, 2025

    • aLLoyM

      Public
      Python
      •0•0•0•0•Updated Sep 3, 2025Sep 3, 2025

    • DT-sampler-CP

      Public
      DT-sampler with conformal prediction
      Jupyter Notebook
      •1•2•0•0•Updated Aug 22, 2025Aug 22, 2025

    • vibration_spectra_transformer

      Public
      The code repository of Deep Learning-Assisted De Novo Molecular Identification through Vibrational Spectra
      Python
      •0•0•0•0•Updated Aug 12, 2025Aug 12, 2025

    • HDXRank

      Public
      applies HDX-MS restraints to rank protein-protein complex predictions
      Python
      •
      MIT License
      •0•5•0•0•Updated Jul 23, 2025Jul 23, 2025

    • DiffMeta

      Public
      Inverse Design of Metamaterials with Manufacturing-Aware Spectrum-to-Shape Diffusion Models
      Python
      •0•0•0•0•Updated Jul 19, 2025Jul 19, 2025

    • CRYSIM

      Public
      Python
      •
      MIT License
      •0•4•0•0•Updated Jul 14, 2025Jul 14, 2025

    • Monomerizer

      Public
      Python
      •0•7•0•0•Updated Jun 3, 2025Jun 3, 2025

    • POPSL

      Public
      A PSL-based multi-objective optimization algorithm
      Python
      •0•7•0•0•Updated Apr 30, 2025Apr 30, 2025

    • ENINet

      Public
      PyTorch Implementation of ENINet
      Python
      •
      MIT License
      •0•4•0•0•Updated Jan 23, 2025Jan 23, 2025

    • rxngenerator

      Public
      A generative model for molecular generation via multi-step chemical reactions
      Python
      •
      MIT License
      •4•14•1•0•Updated Jul 24, 2024Jul 24, 2024

    • fast-stein-correction

      Public
      Jupyter Notebook
      •
      MIT License
      •0•3•0•0•Updated May 9, 2024May 9, 2024

    • ChemTS-torch

      Public
      PyTorch Implementation of ChemTS as a de novo molecule designer
      Python
      •1•5•0•0•Updated Dec 11, 2023Dec 11, 2023

    • DT-sampler

      Public
      Python
      •1•5•0•0•Updated Sep 2, 2023Sep 2, 2023

    • DOPBO

      Public
      Drainable One-Pot Bayesian Optimization
      Python
      •0•0•0•0•Updated Aug 31, 2023Aug 31, 2023

    • Polymer-degradability-ranking

      Public
      Revealing Factors Influencing Polymer Degradation with Rank-based Machine Learning
      Python
      •
      MIT License
      •0•8•0•1•Updated Aug 22, 2023Aug 22, 2023

    • RPPF

      Public
      Ranking of Pareto solutions based on projection free-energy
      Python
      •0•1•0•0•Updated Jul 15, 2023Jul 15, 2023

    • bVAE-IM

      Public
      Implementation of "Chemical Design with GPU-based Ising Machine"
      Python
      •
      MIT License
      •5•12•0•0•Updated Jul 11, 2023Jul 11, 2023

    • pep_encode

      Public
      encode/decode peptides using 5bits patterns
      Python
      •
      GNU General Public License v3.0
      •1•1•0•0•Updated Jun 16, 2023Jun 16, 2023

    • MolSLEPA

      Public
      Interpretable Fragment-based Molecule Design with Self-learning Entropic Population Annealing
      Python
      •
      MIT License
      •1•6•0•1•Updated Apr 13, 2023Apr 13, 2023

    • ACP4

      Public
      AutoCorrelation of Pharmacophore Features
      autocorrelationligandvirtual-screeningpharmacophoreocaml-programbinding-siteligand-binding-site
      OCaml
      •
      GNU General Public License v3.0
      •3•15•0•0•Updated Mar 6, 2023Mar 6, 2023

    • fmqa

      Public
      A trainable Binary Quadratic Model (BQM) as a Factorization Machine (FM)
      Python
      •
      MIT License
      •7•23•4•2•Updated Mar 1, 2023Mar 1, 2023

    • combo3

      Public
      COMBO for Python 3
      Python
      •
      MIT License
      •15•34•3•2•Updated Nov 18, 2022Nov 18, 2022

    • DeepSmiles_tokenizer

      Public
      Space separate tokens in DeepSMILES strings
      Python
      •
      GNU General Public License v3.0
      •1•1•0•0•Updated Nov 15, 2022Nov 15, 2022

    • PDC

      Public
      Efficient phase diagram construction based on uncertainty sampling
      Jupyter Notebook
      •7•14•0•0•Updated Jul 26, 2022Jul 26, 2022

    • conbqa

      Public
      Python
      •
      MIT License
      •0•4•0•0•Updated Jul 25, 2022Jul 25, 2022

    • RIETAN-RPA

      Public
      Python
      •0•2•0•0•Updated Jul 14, 2022Jul 14, 2022

    • PrefIntNN

      Public
      DPDI package provides a neural network-based method of integrating data via learning pairwise relations.
      bioinformaticsdata-integrationmachine-learningneural-network
      Jupyter Notebook
      •
      MIT License
      •1•4•0•0•Updated May 26, 2022May 26, 2022

    • PrefInt

      Public
      Integrating Data via Preference Learning
      Python
      •
      MIT License
      •2•4•0•0•Updated May 10, 2022May 10, 2022

    • SLEPA

      Public
      Self-Learning Entropic Population Annealing
      Python
      •
      MIT License
      •2•8•1•0•Updated Mar 9, 2022Mar 9, 2022