LiQianxiao / CloudPoint-MachineLearning

Related projects ⓘ

Alternatives and complementary repositories for CloudPoint-MachineLearning

• aryandeshwal / BO_of_COFs
  Python code for the paper Bayesian Optimization of Nanoporous Materials.
  ☆21Updated last year
• stewu5 / HighTCond_Polymer_iqspr
  R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)
  ☆13Updated 5 years ago
• KanHatakeyama / Integrating-multiple-materials-science-projects
  ☆14Updated 2 years ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆18Updated 2 years ago
• schwallergroup / chaos
  ☆18Updated 3 months ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆34Updated 2 years ago
• QChASM / Aaron
  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…
  ☆15Updated 3 years ago
• ShuHuang / batterydatabase
  Tools for auto-generating the battery-materials database.
  ☆42Updated 2 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆33Updated 3 months ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆14Updated 3 years ago
• tsudalab / MDTS
  Materials Design by Monte Carlo Tree Search
  ☆34Updated 2 years ago
• PattanaikL / ts_gen
  Generate 3D transition state geometries with GNNs
  ☆12Updated 4 years ago
• njszym / ARROWS
  ☆16Updated last year
• ekraka / TS-GAN
  ☆10Updated last year
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆32Updated 3 years ago
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆26Updated 2 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆25Updated 7 months ago
• s-a-malik / inorg-synth-graph
  Inorganic Reaction Prediction
  ☆12Updated 4 months ago
• zhenpengyao / Supramolecular_VAE
  ☆31Updated 4 years ago
• materials-data-facility / awesome-bayesian-optimization
  ☆35Updated 7 months ago
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated 4 months ago
• aspuru-guzik-group / golem
  Golem: an algorithm for robust experiment and process optimization
  ☆16Updated 3 years ago
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆23Updated 4 years ago
• figotj / Polymer_Tg_
  ☆10Updated 2 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆24Updated 4 months ago
• lantunes / skipatom
  Distributed representations of atoms, inspired by the Skip-gram model
  ☆24Updated last year
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• argonne-lcf / molan
  Data analytics for molecular solids melting points
  ☆27Updated last year
• anhender / mse_ML_datasets
  ☆15Updated 2 years ago