argonne-lcf / ChemGraphLinks
Agentic framework for computational chemistry and materials science workflows
☆37Updated 3 weeks ago
Alternatives and similar repositories for ChemGraph
Users that are interested in ChemGraph are comparing it to the libraries listed below
Sorting:
- Mindless molecule generator in a Python package.☆39Updated 4 months ago
- Multimodal aid for mining of chemical reactions from PDFs☆29Updated 4 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Synthesis generative model☆47Updated 6 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Chemistry-related Python utilities used in the RXN universe☆26Updated last year
- ☆25Updated 4 months ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- ☆34Updated 3 months ago
- ☆42Updated last month
- fastsolv python package, website, and paper code☆37Updated 2 months ago
- AIMNet-NSE model☆46Updated last year
- Python program for modelling and simulating polymers.☆39Updated 2 weeks ago
- ☆13Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆30Updated 3 years ago
- ☆13Updated 2 years ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆55Updated last month
- ☆31Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated last month
- Store your chemical data in a single file!☆12Updated 6 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last week
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆42Updated 3 months ago
- A Python package for data-mining the QM9 dataset☆18Updated 7 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 6 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago