YunjaeChoi / vaemolsView external linksLinks
Variational Autoencoder for Molecules
☆32Jan 2, 2019Updated 7 years ago
Alternatives and similar repositories for vaemols
Users that are interested in vaemols are comparing it to the libraries listed below
Sorting:
- Ipython notebook for blog post entry☆12Jul 12, 2017Updated 8 years ago
- ☆31Jun 29, 2018Updated 7 years ago
- Automatic prototype based drug generation☆13Feb 13, 2018Updated 8 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Molecular Structure Generation☆34Aug 13, 2024Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆49Oct 12, 2022Updated 3 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.☆16Feb 20, 2021Updated 4 years ago
- ☆17Mar 11, 2023Updated 2 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020☆16Dec 26, 2021Updated 4 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated 7 months ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated 2 weeks ago
- Hierarchical Embedding for Drugs☆16Apr 18, 2024Updated last year
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Oct 22, 2020Updated 5 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆22Oct 12, 2022Updated 3 years ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Mar 20, 2022Updated 3 years ago
- Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe80…☆19Sep 18, 2021Updated 4 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆352Dec 22, 2022Updated 3 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
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆10Feb 7, 2017Updated 9 years ago
- Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolu…☆12May 26, 2021Updated 4 years ago
- A unified and modular interface to homology modelling software☆12Sep 27, 2023Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Network representation learning on drug-target-side effects-indication graphs for side effect prediction☆13Feb 4, 2020Updated 6 years ago
- Convert MSP files into a database☆10May 4, 2021Updated 4 years ago
- Python code and jupyter notebooks to accompany the manuscript "Deep learning models for lipid-nanoparticle-based drug delivery"☆13Jul 28, 2020Updated 5 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Sep 11, 2022Updated 3 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Oct 16, 2018Updated 7 years ago
- CASTER: Predicting Drug Interactions with Chemical Substructure Representation (AAAI 2020)☆25Oct 28, 2020Updated 5 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- A set of tools to rank molecular pairs by their similarity to components of co-crystal reported in the CSD.☆11Jan 14, 2022Updated 4 years ago
- Python package for working with nucleic acid structural designs.☆16Apr 24, 2018Updated 7 years ago