Alternatives and similar repositories for KPI

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

• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆143Updated last year
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆146Updated 2 months ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆90Updated 4 months ago
• dhw059 / DenseGNN
  DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules
  ☆30Updated last year
• llnl / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆103Updated last year
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Neural Network Models for chemistry
  ☆183Updated this week
• ChangwenXu98 / TransPolymer
  Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
  ☆84Updated 2 years ago
• jiaor17 / DiffCSP
  [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"
  ☆147Updated 9 months ago
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆117Updated 3 weeks ago
• hspark1212 / MOFTransformer
  Universal Transfer Learning in Porous Materials, including MOFs.
  ☆115Updated last year
• schwallergroup / ai4chem_course
  EPFL CH-457 "AI for chemistry"
  ☆240Updated 9 months ago
• WanyuGroup / AI-for-Crystal-Materials
  AI for crystal materials
  ☆109Updated this week
• b-shields / edbo
  Experimental Design via Bayesian Optimization
  ☆168Updated 3 years ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆87Updated 4 years ago
• Henrium / MolSets
  Molecular graph deep sets learning for mixture property modeling.
  ☆31Updated last year
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆134Updated last week
• sustainable-processes / ORDerly
  Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
  ☆122Updated 6 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆86Updated last month
• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆150Updated 4 months ago
• xiaohang007 / SLICES
  SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
  ☆138Updated 2 weeks ago
• IBM / materials
  Foundation Model for Materials - FM4M
  ☆284Updated 2 weeks ago
• materialsproject / matbench
  Matbench: Benchmarks for materials science property prediction
  ☆187Updated last year
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆62Updated last year
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆131Updated last month
• zcao0420 / MOFormer
  Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction
  ☆60Updated 2 years ago
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆61Updated 2 months ago
• hjkgrp / molSimplify
  molSimplify code
  ☆210Updated last week
• isayevlab / AIMNet2
  ☆158Updated last year
• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆123Updated last year
• blaiszik / awesome-matchem-datasets
  ☆277Updated 3 months ago