bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
☆489Oct 27, 2024Updated last year
Alternatives and similar repositories for bert-loves-chemistry
Users that are interested in bert-loves-chemistry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆356Dec 22, 2022Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,331Apr 7, 2026Updated last week
- pre-training BERT with molecular data☆51Oct 13, 2021Updated 4 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆278Oct 26, 2024Updated last year
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆219Apr 11, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Python package for graph neural networks in chemistry and biology☆798Nov 1, 2023Updated 2 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆964Jul 8, 2024Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆365Feb 13, 2026Updated 2 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆838May 17, 2025Updated 11 months ago
- ☆147Jun 6, 2021Updated 4 years ago
- ☆420Apr 18, 2022Updated 4 years ago
- Repository for MolFormer☆389Sep 17, 2025Updated 7 months ago
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,677Mar 2, 2026Updated last month
- Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.☆35Sep 15, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- De Novo Drug Design with RNNs and Transformers☆177Feb 19, 2026Updated last month
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆207Aug 12, 2021Updated 4 years ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆387Feb 25, 2026Updated last month
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Benchmarks for generative chemistry☆513Feb 11, 2024Updated 2 years ago
- The official implementation of the Molecule Attention Transformer.☆252Apr 1, 2020Updated 6 years ago
- Molecular Processing Made Easy.☆533Jun 10, 2024Updated last year
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,149Jun 10, 2024Updated last year
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆433Jun 28, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆209Feb 15, 2025Updated last year
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆739Nov 26, 2023Updated 2 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆137Aug 5, 2022Updated 3 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆229Jul 15, 2022Updated 3 years ago
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,231Jul 13, 2025Updated 9 months ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆171Oct 8, 2023Updated 2 years ago
- A curated list of Cheminformatics libraries and software.☆854Mar 15, 2024Updated 2 years ago
- ☆290Feb 11, 2026Updated 2 months ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆232May 23, 2024Updated last year
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆174Mar 26, 2026Updated 3 weeks ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆334Jul 20, 2021Updated 4 years ago
- Moleculenet.ai Datasets And Splits☆105Apr 29, 2021Updated 4 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆323Jan 4, 2024Updated 2 years ago
- A curated list of resources for machine learning for small-molecule drug discovery☆240Nov 25, 2023Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆318Mar 2, 2023Updated 3 years ago