Alternatives and similar repositories for XpertAI

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

• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆47Updated 3 years ago
• argonne-lcf / ChemGraph
  Agentic framework for computational chemistry and materials science workflows
  ☆37Updated 2 weeks ago
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆34Updated last year
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆39Updated 4 years ago
• ZimmermanGroup / ActiveTransfer
  ☆15Updated 3 years ago
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆28Updated last month
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆78Updated 5 months ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• lamalab-org / chemlift
  Language-interfaced fine-tuning for chemistry
  ☆46Updated last year
• daenuprobst / molsetrep
  Molecular Set Representation Learning
  ☆49Updated 3 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• whitead / synspace
  Synthesis generative model
  ☆47Updated 6 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• learningmatter-mit / uvvisml
  Predict optical properties of molecules with machine learning.
  ☆33Updated 3 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆64Updated last month
• aspuru-guzik-group / MERMaid
  Multimodal aid for mining of chemical reactions from PDFs
  ☆29Updated 4 months ago
• m-gallegos / SchNet4AIM
  This repository gathers the SchNet4AIM code along with some instructions and readme files.
  ☆15Updated last year
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• alexarnimueller / surf
  Simple User-Friendly Reaction Format
  ☆18Updated last year
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• aspuru-guzik-group / dionysus
  For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …
  ☆21Updated 2 years ago
• learningmatter-mit / PatentChem
  Downloads USPTO patents and finds molecules related to keyword queries
  ☆66Updated last year
• IBM / polymer_property_prediction
  A Python library for prediction of polymeric material properties.
  ☆20Updated 3 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• hkqiu / Unified_ML4Polymers
  Unified machine learning model for predicting polymer properties through human language instructions
  ☆23Updated 5 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆72Updated 4 months ago
• iribirii / icons-for-chemists
  ☆13Updated 2 years ago
• PaccMann / chemical_representation_learning_for_toxicity_prediction
  Chemical representation learning paper in Digital Discovery
  ☆62Updated last year