Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules
☆14Nov 21, 2022Updated 3 years ago
Alternatives and similar repositories for FraGVAE
Users that are interested in FraGVAE 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 protein descriptor for site prediction☆16Aug 9, 2019Updated 6 years ago
- comparing drug classification methods☆21Feb 8, 2020Updated 6 years ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 5 years ago
- An integrated framework for chemical reaction feasibility prediction. This is a structured solution for one of the Chemistry Challenges o…☆12May 31, 2022Updated 4 years ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Feb 14, 2023Updated 3 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.
- Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction☆13Jan 8, 2022Updated 4 years ago
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 3 years ago
- Communicative Subgraph Representation Learning for Multi-Relational Inductive Drug-Gene Interaction Prediction☆11Feb 21, 2023Updated 3 years ago
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆15Jun 9, 2023Updated 3 years ago
- Molecular SMILE generation with recurrent neural networks☆21Jul 13, 2025Updated last year
- Method for drug repurposing from knowledge graphs and literature☆36Aug 28, 2020Updated 5 years ago
- Deep learning for molecules quantum chemistry properties prediction☆39Apr 14, 2021Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- Official repository for multitask deep learning models.☆19Jun 12, 2026Updated last month
- 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.
- Superconductors material dataset☆28Dec 5, 2023Updated 2 years ago
- Code and data used in https://doi.org/10.1101/2021.08.01.454656☆56May 2, 2022Updated 4 years ago
- HiCOPS: Computational framework for peptide identification from MS data through accelerated database search☆10Mar 24, 2023Updated 3 years ago
- Visualization of an octree used to partition 3D point data☆11May 24, 2018Updated 8 years ago
- ☆50Sep 12, 2017Updated 8 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Implementation of ReSimNet for drug response similarity prediction☆40Dec 20, 2023Updated 2 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated last year
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 6 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.
- Message Passing Neural Networks for Molecule Property Prediction☆51Oct 12, 2022Updated 3 years ago
- ☆12Jul 30, 2019Updated 6 years ago
- Graph-based genetic algorithm☆95Jun 15, 2021Updated 5 years ago
- Implementation of the algorithm detailed in paper "Evolutionary design of molecules based on deep learning and a genetic algorithm"☆24Dec 15, 2023Updated 2 years ago
- Code and data for a four-day hands-on course bringing data science and AI/ML tools to infectious disease research.☆10Mar 2, 2026Updated 4 months ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆47Mar 29, 2021Updated 5 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆56Feb 22, 2022Updated 4 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Nov 7, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Processing and analysis of proteomics data☆17Jul 6, 2026Updated 3 weeks 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
- Datasets used in the tox21 challenge☆11Nov 6, 2019Updated 6 years ago
- ☆31May 24, 2022Updated 4 years ago
- Yasara Plugin for QM calculations☆15Updated this week
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Implementation of "Learning Deep Generative Models"☆12Jun 4, 2019Updated 7 years ago