Alternatives and similar repositories for awesome-learning-digital-chemistry

Users that are interested in awesome-learning-digital-chemistry are comparing it to the libraries listed below

• iribirii / icons-for-chemists
  ☆13Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆30Updated 11 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 months ago
• coleygroup / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
  ☆23Updated 3 months ago
• lamalab-org / MoleculeBind
  SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.
  ☆19Updated this week
• Quantum-Accelerators / template
  A template for Python packages. Developed by the @quantum-accelerators
  ☆62Updated this week
• duartegroup / metallicious
  ☆17Updated 9 months ago
• jenna-fromer / qPO
  ☆14Updated 6 months ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• materials-data-facility / matchem-llm
  A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications
  ☆98Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated this week
• mrodobbe / Rxn-INSIGHT
  Analyzing chemical databases and predicting reaction conditions with cheminformatics
  ☆39Updated 2 weeks ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated 10 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated 2 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆101Updated last week
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 2 months ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆108Updated 3 weeks ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆37Updated last year
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆34Updated last year
• aspuru-guzik-group / MERMaid
  Multimodal aid for mining of chemical reactions from PDFs
  ☆24Updated last month
• NREL / m2p
  ☆31Updated 3 weeks ago
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆62Updated 7 months ago
• isayevlab / aimnetcentral
  ☆35Updated last week
• whitead / synspace
  Synthesis generative model
  ☆47Updated 3 months ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆60Updated 9 months ago
• IBM / trajcast
  TrajCast: Force-Free MD Through Autoregressive Equivariant Networks
  ☆54Updated 3 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated last week