Alternatives and similar repositories for multi-fidelity-BO-of-COFs-for-Xe-Kr-seps

Users that are interested in multi-fidelity-BO-of-COFs-for-Xe-Kr-seps are comparing it to the libraries listed below

• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆29Updated last month
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆32Updated last year
• NREL / m2p
  ☆35Updated 5 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆35Updated 3 years ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated this week
• schwallergroup / chaos
  ☆19Updated last year
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated last year
• aspuru-guzik-group / selfies_tutorial
  ☆15Updated 4 years ago
• jenna-fromer / qPO
  ☆14Updated 11 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆65Updated 3 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
  ☆45Updated 2 weeks ago
• aspuru-guzik-group / MERMaid
  Multimodal aid for mining of chemical reactions from PDFs
  ☆32Updated 6 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• AC-BO-Hackathon / ac-bo-hackathon.github.io
  ☆10Updated 6 months ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆20Updated last year
• qcscine / chemoton
  ☆54Updated 2 months ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated 2 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated 2 weeks ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• iribirii / icons-for-chemists
  ☆13Updated 2 years ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆25Updated 3 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆46Updated last year
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆75Updated 3 weeks ago
• htang113 / Multi-task-electronic
  This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…
  ☆25Updated last year
• TRI-AMDD / PolyGen
  ☆25Updated 7 months ago
• IBM / polymer_property_prediction
  A Python library for prediction of polymeric material properties.
  ☆22Updated 3 years ago
• zhenpengyao / Supramolecular_VAE
  ☆35Updated 3 months ago