Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
☆69Nov 13, 2022Updated 3 years ago
Alternatives and similar repositories for fragment-based-dgm
Users that are interested in fragment-based-dgm are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- ☆18Apr 11, 2023Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- Novel molecules from a reference shape!☆84Jan 30, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 6 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 6 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆48Apr 30, 2024Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆447Jun 28, 2022Updated 4 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.
- The implementation of Modof for Molecule Optimization☆32Sep 21, 2023Updated 3 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
- ☆141Nov 6, 2022Updated 3 years ago
- ☆68May 11, 2022Updated 4 years ago
- Graph-based genetic algorithm☆96Jun 15, 2021Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Jun 22, 2021Updated 5 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 4 years ago
- ☆39Jan 8, 2021Updated 5 years ago
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆151Jan 29, 2019Updated 7 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- ☆42Nov 10, 2020Updated 5 years ago
- ☆10Mar 27, 2025Updated last year
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆26May 18, 2024Updated 2 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆564Dec 1, 2022Updated 3 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 4 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆91Sep 2, 2025Updated last year
- ☆51May 25, 2024Updated 2 years ago
- Molecular Generation by Fast Assembly of SMILES Fragments☆57Oct 31, 2024Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆294Oct 25, 2023Updated 3 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆192Dec 5, 2025Updated 10 months ago
- Mol-CycleGAN - a generative model for molecular optimization☆76Feb 6, 2019Updated 7 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Jun 17, 2024Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- A lightweight visualization tool for molecules and their properties☆16Sep 19, 2017Updated 9 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆51Mar 11, 2024Updated 2 years ago