Alternatives and similar repositories for chaos:

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

• doyle-lab-ucla / bandit-optimization
  Reinforcement learning prioritizes general applicability in reaction optimization
  ☆19Updated 9 months ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆26Updated 5 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆31Updated last month
• AC-BO-Hackathon / ac-bo-hackathon.github.io
  ☆10Updated last month
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated 4 months ago
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆22Updated 3 weeks ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆23Updated 6 months ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆25Updated 7 months ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆45Updated 5 months ago
• PV-Lab / ZoMBI
  Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…
  ☆16Updated last year
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 2 years ago
• zhenpengyao / Supramolecular_VAE
  ☆31Updated 4 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆25Updated last year
• aspuru-guzik-group / atlas
  A brain for self-driving laboratories
  ☆32Updated last month
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆18Updated 5 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆25Updated last year
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆42Updated this week
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• jenna-fromer / qPO
  ☆12Updated last month
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆21Updated 4 months ago
• aspuru-guzik-group / dionysus
  For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …
  ☆19Updated last year
• zhaoqy1996 / YARP
  ☆41Updated 2 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆32Updated 2 years ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆40Updated last week
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated 10 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆37Updated 3 weeks ago