Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
☆358Dec 22, 2022Updated 3 years ago
Alternatives and similar repositories for smiles-transformer
Users that are interested in smiles-transformer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆501Oct 27, 2024Updated last year
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 4 years ago
- ☆429Apr 18, 2022Updated 4 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆242Jul 15, 2022Updated 4 years ago
- ☆293Feb 11, 2026Updated 6 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 26, 2024Updated last year
- The official implementation of the Molecule Attention Transformer.☆254Apr 1, 2020Updated 6 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆988Jul 8, 2024Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,450Updated this week
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,185Jun 10, 2024Updated 2 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆225Apr 11, 2023Updated 3 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆443Jun 28, 2022Updated 4 years ago
- Moleculenet.ai Datasets And Splits☆112Apr 29, 2021Updated 5 years ago
- ☆14Dec 10, 2021Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆249Apr 13, 2023Updated 3 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆293Sep 19, 2022Updated 3 years ago
- Code and data for the Transformer neural network trained to translate between molecular text representations and create molecular embeddi…☆66Jun 20, 2026Updated 2 months ago
- Variational Autoencoder for Molecules☆32Jan 2, 2019Updated 7 years ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆394Feb 25, 2026Updated 6 months ago
- ☆150Jun 6, 2021Updated 5 years ago
- ☆45Sep 24, 2021Updated 4 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆561Mar 24, 2023Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆45Aug 28, 2022Updated 4 years ago
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,973Aug 20, 2026Updated 2 weeks ago
- ☆11Jun 4, 2021Updated 5 years ago
- pre-training BERT with molecular data☆51Oct 13, 2021Updated 4 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆565Dec 1, 2022Updated 3 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆862May 17, 2025Updated last year
- 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
- Deep Reinforcement Learning for de-novo Drug Design☆373Dec 8, 2021Updated 4 years ago
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆340Jun 25, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆219Feb 15, 2025Updated last year
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 years ago
- Python package for graph neural networks in chemistry and biology☆809Nov 1, 2023Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆82Jul 17, 2023Updated 3 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆328Jan 4, 2024Updated 2 years ago
- Benchmarks for generative chemistry☆531Feb 11, 2024Updated 2 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago