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)
  ☆28Updated last year
• mrodobbe / Rxn-INSIGHT
  Analyzing chemical databases and predicting reaction conditions with cheminformatics
  ☆43Updated 4 months ago
• NREL / m2p
  ☆35Updated 4 months ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆32Updated last year
• coleygroup / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
  ☆25Updated 7 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆65Updated last month
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆34Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆53Updated 10 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 6 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last week
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated 2 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆60Updated 8 months ago
• hkqiu / Unified_ML4Polymers
  Unified machine learning model for predicting polymer properties through human language instructions
  ☆24Updated 7 months ago
• aspuru-guzik-group / MERMaid
  Multimodal aid for mining of chemical reactions from PDFs
  ☆32Updated 5 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 2 weeks ago
• 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
  ☆99Updated last year
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• lamalab-org / PolyMetriX
  PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.
  ☆38Updated 3 weeks ago
• IBM / trajcast
  TrajCast: Force-Free MD Through Autoregressive Equivariant Networks
  ☆58Updated 2 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆65Updated 3 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• duartegroup / metallicious
  ☆17Updated last week
• lamalab-org / secs
  SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.
  ☆23Updated 2 months ago
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆69Updated 11 months ago
• learningmatter-mit / liflow
  Flow matching for accelerated simulation of atomic transport
  ☆52Updated last month
• isayevlab / aimnetcentral
  ☆43Updated 2 months ago