FS-GNNTR: Few-shot Learning with Transformers via Graph Embeddings for Molecular Property Prediction
☆18Mar 21, 2025Updated last year
Alternatives and similar repositories for FS-GNNTR
Users that are interested in FS-GNNTR are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Few-shot machine learning for low-data drug discovery.☆19Jun 24, 2022Updated 3 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆12Oct 2, 2023Updated 2 years ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Dec 30, 2022Updated 3 years ago
- The official codes and implementations of HimGNN model in paper:"HimGNN:a novel hierarchical molecular representations learning framewor…☆23Aug 30, 2023Updated 2 years ago
- 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.
- Introduction to cyclic peptide simulations and our group's protocols.☆16Sep 21, 2023Updated 2 years ago
- GPCNDTA: prediction of drug-target binding affinity through cross-attention networks augmented with graph features and pharmacophores☆17Jan 19, 2025Updated last year
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆22Oct 31, 2025Updated 4 months ago
- Few-Shot Graph Learning for Molecular Property Prediction☆137Feb 20, 2023Updated 3 years ago
- ☆11Oct 14, 2023Updated 2 years ago
- Repository for 9th I-CoMSE virtual workshop for machine learning for molecules☆15May 3, 2025Updated 10 months ago
- This is a curated list of research papers, resources and tools related to using Graph Neural Networks (GNNs) for drug discovery.☆62Apr 1, 2024Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated last year
- Precise Generation of Conformational Ensembles for Intrinsically Disordered Proteins with IDPFold☆26Sep 13, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆10Feb 12, 2025Updated last year
- Materials for Graph Models and Graph Networks☆11Jul 6, 2018Updated 7 years ago
- ☆14Feb 20, 2025Updated last year
- Graph Learning over Macromolecule Representations☆24Dec 31, 2022Updated 3 years ago
- ☆29Jun 23, 2023Updated 2 years ago
- Research repository for diffusion based structure based drug design☆28Mar 12, 2025Updated last year
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆43Sep 25, 2023Updated 2 years ago
- ☆32Feb 5, 2024Updated 2 years ago
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 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.
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 11 months ago
- CapsNet for Protein Post-translational Modification site prediction.☆25Nov 20, 2019Updated 6 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆70Nov 20, 2023Updated 2 years ago
- Imitation learning from multiple experts☆13Aug 29, 2022Updated 3 years ago
- Hands-on with popular deep learning datasets and tasks☆13Apr 4, 2023Updated 2 years ago
- Generate 3D transition state geometries with GNNs☆14Oct 13, 2020Updated 5 years ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 6 months ago
- ☆11Apr 11, 2023Updated 2 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Mar 20, 2022Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆15Aug 26, 2024Updated last year
- Script for generating the Many Body Distribution Functionals and Density of Functionals representations☆14Jan 28, 2025Updated last year
- The official implementation of the paper "MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Mo…☆11Jun 25, 2023Updated 2 years ago
- Official implementation of DrugGEN in PyTorch☆12Oct 27, 2023Updated 2 years ago
- ☆28Jun 18, 2023Updated 2 years ago
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆14Jan 22, 2024Updated 2 years ago
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆18Oct 23, 2025Updated 5 months ago