croningp / JTNN-VAEView external linksLinks
Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)
☆10Apr 7, 2021Updated 4 years ago
Alternatives and similar repositories for JTNN-VAE
Users that are interested in JTNN-VAE are comparing it to the libraries listed below
Sorting:
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- Code for "De novo molecular design with chemical language models"☆17Nov 10, 2021Updated 4 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆14Jan 25, 2024Updated 2 years ago
- 基于知识图谱和推荐系统的药物靶标相互作用预测框架☆19Nov 26, 2022Updated 3 years ago
- Part of official implementation of "Natural language-informed learning of molecule graphs"☆18Jul 17, 2023Updated 2 years ago
- This project is a reimplementation of the models introduced in the following papers: "Multiobjective de novo drug design with recurrent n…☆21Jul 9, 2022Updated 3 years ago
- ☆24Oct 11, 2022Updated 3 years ago
- Molecule Generation and Translation Framework. This is a joint PyTorch implementation of three papers in VAE-based molecule generation an…☆22Jun 8, 2022Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆30Apr 26, 2024Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 3 years ago
- ☆65Oct 11, 2022Updated 3 years ago
- The implementation of Modof for Molecule Optimization☆32Sep 21, 2023Updated 2 years ago
- ☆31Feb 22, 2022Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆77Feb 6, 2019Updated 7 years ago
- ☆24Jan 23, 2026Updated 3 weeks ago
- A LLM-based Agent Framework for Drug Discovery☆20Jan 11, 2026Updated last month
- 🎉 Repo For My Undergrad Final Year Project "Course Q&A System Based on Fusion of Large Language Models(LLMs) With Knowledge Graphs"☆12Mar 7, 2024Updated last year
- ☆169Jul 15, 2023Updated 2 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- ☆14Jan 17, 2024Updated 2 years ago
- A comprehensive Flask web app for gathering, analyzing & visualizing stock info using AlphaVantage API, yfinance library & SQLite. Data i…☆11Dec 14, 2025Updated 2 months ago
- 使用大模型自动构建课程知识图谱☆10Aug 9, 2024Updated last year
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Apr 11, 2024Updated last year
- AbationGraph® is a time-series knowledge graph database for real-time data analysis☆15Nov 23, 2023Updated 2 years ago
- Repository for proposed and ongoing enhancements to Cantera☆12Mar 27, 2023Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 3 years ago
- SAveRUNNER (Searching off-lAbel dRUg aNd NEtwoRk) - a network-based approach for drug repurposing☆11Nov 27, 2024Updated last year
- Benchmark and reference set for conformational energies in peptides☆12Oct 10, 2018Updated 7 years ago
- Documentation for NCBI BLAST AMI☆11Feb 28, 2022Updated 3 years ago
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- PyTorch Implementation of CLEAN-Contact: Contrastive Learning-enabled Enzyme Functional Annotation Prediction with Structural Inference☆11May 29, 2024Updated last year
- MoSDeF compatible wrapper for Cassandra Monte Carlo code☆13Nov 12, 2024Updated last year
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Jul 5, 2023Updated 2 years ago
- A mesh system for adapting multiple large language models.☆11Mar 20, 2024Updated last year
- This repo is a fork of the ps-genai-agents repository. It contains the code demonstrated in the Function Calling in Agentic Workflows Med…☆16Mar 4, 2025Updated 11 months ago
- Refined and extended version of ChemTS☆120Aug 17, 2025Updated 6 months ago