Alternatives and similar repositories for matex

Users that are interested in matex are comparing it to the libraries listed below

• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆44Updated last year
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆41Updated 3 years ago
• schwallergroup / minerva
  ☆16Updated 5 months ago
• noegroup / flowm
  Flow-matching for coarse graining of miniproteins.
  ☆19Updated 2 years ago
• Ferg-Lab / DiAMoNDBack
  DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces
  ☆19Updated 5 months ago
• olsson-group / ito
  ☆14Updated last year
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆85Updated 3 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆47Updated 3 years ago
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆37Updated 2 months ago
• davidbuterez / multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics
  Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…
  ☆31Updated 4 months ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆52Updated 2 weeks ago
• webbtheosim / poly-topoGNN-vae
  ☆18Updated last year
• mme-ucl / MFI
  ☆13Updated 3 months ago
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆50Updated 6 months ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆25Updated last year
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆63Updated 4 months ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆25Updated last year
• coleygroup / sparrow
  ☆57Updated 3 months ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆15Updated 2 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆78Updated 5 months ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 3 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆28Updated last year
• schwallergroup / steer
  ☆40Updated this week
• aspuru-guzik-group / group-selfies
  ☆69Updated 2 years ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆28Updated 6 months ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆21Updated 3 years ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆25Updated 10 months ago
• DingGroup / BayesMBAR
  Bayesian Multistate Bennett Acceptance Ratio Method
  ☆15Updated 3 weeks ago
• ochsenfeld-lab / adaptive_sampling
  Adaptive sampling algorithms for molecular transitions
  ☆23Updated last week