Supporting code for the paper «Generative molecular design in low data regimes»
☆65Jun 22, 2021Updated 5 years ago
Alternatives and similar repositories for virtual_libraries
Users that are interested in virtual_libraries are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 6 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"☆17Nov 10, 2021Updated 4 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 4 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- ☆180Apr 22, 2022Updated 4 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆26May 18, 2024Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 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
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆22Sep 23, 2025Updated last year
- Automatic prototype based drug generation☆13Feb 13, 2018Updated 8 years ago
- ☆24Jun 23, 2021Updated 5 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.
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- ☆24Jul 27, 2021Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆82Apr 13, 2021Updated 5 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆76Feb 6, 2019Updated 7 years ago
- ☆68Mar 11, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- ☆10Sep 25, 2019Updated 7 years ago
- ☆42Nov 10, 2020Updated 5 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆29Feb 4, 2019Updated 7 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆303Jun 3, 2026Updated 4 months ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Molecular Generation for Desired Transcriptome Changes with Adversarial Autoencoders☆54Jul 17, 2026Updated 3 months ago
- ☆141Nov 6, 2022Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 3 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆250Apr 13, 2023Updated 3 years ago
- ☆178Jul 15, 2023Updated 3 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Jun 17, 2024Updated 2 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆69Nov 13, 2022Updated 3 years ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆40May 6, 2020Updated 6 years ago