Graph neural networks for molecular machine learning: Implemented and compatible with TensorFlow and Keras.
☆62Aug 31, 2025Updated 6 months ago
Alternatives and similar repositories for molgraph
Users that are interested in molgraph are comparing it to the libraries listed below
Sorting:
- ☆11Jan 5, 2022Updated 4 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- Implementation of graph convolutional networks to predict chromatographic retention times.☆15Sep 7, 2021Updated 4 years ago
- ☆16Mar 8, 2024Updated last year
- Energy-based modeling of chemical reactions☆34Dec 15, 2022Updated 3 years ago
- A curated list of resources for machine learning for small-molecule drug discovery☆235Nov 25, 2023Updated 2 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆76Oct 23, 2023Updated 2 years ago
- Code for Fold2Seq paper from ICML 2021☆50May 25, 2022Updated 3 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆19Dec 8, 2020Updated 5 years ago
- ☆30Feb 5, 2024Updated 2 years ago
- Explainer for black box models that predict molecule properties☆347May 8, 2025Updated 9 months ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated 2 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Dec 27, 2023Updated 2 years ago
- The MolE pre-training framework to learn general molecular representations from unlabeled structures☆12May 26, 2025Updated 9 months ago
- Public version for DistPepFold☆10Jul 17, 2025Updated 7 months ago
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- A python package for spectral deconvolution of UV-Vis waveforms☆14Jul 1, 2021Updated 4 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Oct 1, 2020Updated 5 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆21May 19, 2022Updated 3 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 6 years ago
- RXN for biochemical reactions☆73Oct 18, 2022Updated 3 years ago
- Collisional cross-section prediction for modified and multiconformational peptides☆13Feb 18, 2026Updated 2 weeks ago
- Python based Graphical User Interface for generating input files for and running molecular dynamic simulation.☆10Aug 27, 2024Updated last year
- ☆12Jun 14, 2025Updated 8 months ago
- ☆10Dec 20, 2023Updated 2 years ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆10Jun 16, 2022Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 7 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆353Dec 22, 2022Updated 3 years ago
- ☆15Mar 4, 2019Updated 7 years ago
- Code complementing the report "Simulating Raman spectra: A CP2K-based implementation and its application to defective graphene nanoribbon…☆11Sep 12, 2020Updated 5 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- HiCOPS: Computational framework for peptide identification from MS data through accelerated database search☆10Mar 24, 2023Updated 2 years ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Jan 17, 2020Updated 6 years ago
- Processing and analysis of proteomics data☆17Updated this week