lilleswing / jt-vaeView external linksLinks
Junction Tree Variational AutoEncoder Implementation Attempt
☆11Jun 21, 2018Updated 7 years ago
Alternatives and similar repositories for jt-vae
Users that are interested in jt-vae are comparing it to the libraries listed below
Sorting:
- ☆10Nov 17, 2020Updated 5 years ago
- Transformer in Chemical Language Model sometimes misunderstands chirality☆12Apr 19, 2024Updated last year
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆14Jun 9, 2023Updated 2 years ago
- RDKit wrapper☆50Apr 9, 2024Updated last year
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 4 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Apr 7, 2025Updated 10 months ago
- ☆22Sep 24, 2022Updated 3 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆28Apr 25, 2021Updated 4 years ago
- Fill missing values in Pandas DataFrames using Restricted Boltzmann Machines☆24May 18, 2020Updated 5 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Jul 4, 2019Updated 6 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Oct 23, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆10Mar 7, 2017Updated 8 years ago
- Agentic framework for computational chemistry and materials science workflows☆56Updated this week
- Computer-aided synthesis planning☆46Updated this week
- Scalable Deep Learning for RNA Secondary Structure Prediction☆40Sep 23, 2025Updated 4 months ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated last year
- Streamlit web application to deploy a machine learning binary classifier to predict the activity of antimicrobial peptides☆10Dec 13, 2022Updated 3 years ago
- A novel method that quantitatively evaluates the impact of PLM in PLI predictions.☆12Sep 14, 2023Updated 2 years ago
- Public version for DistPepFold☆10Jul 17, 2025Updated 6 months ago
- ☆12Oct 28, 2019Updated 6 years ago
- Bayesian inference of conformational populations☆13Jun 11, 2025Updated 8 months ago
- In this repo you can get many python scripts,games and projects.☆10Feb 15, 2023Updated 2 years ago
- User interface to perform quantum transport calculations with non equilibrium Green's functions☆13Aug 14, 2018Updated 7 years ago
- ☆13Sep 14, 2021Updated 4 years ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- ☆16Dec 2, 2025Updated 2 months ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- ☆11Sep 24, 2024Updated last year
- A LLM-based Agent Framework for Drug Discovery☆20Jan 11, 2026Updated last month
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆93Aug 25, 2021Updated 4 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆41Oct 20, 2022Updated 3 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Feb 7, 2018Updated 8 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆15May 26, 2025Updated 8 months ago