Shef-AI / shef-ai.github.ioLinks
Web site for the Sheffield Data Science and AI Community
☆12Updated last week
Alternatives and similar repositories for shef-ai.github.io
Users that are interested in shef-ai.github.io are comparing it to the libraries listed below
Sorting:
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- ☆171Updated 3 years ago
- Project for the prediction of drug side-effect occurrences in the general population with Graph Neural Networks.☆10Updated last year
- Interpretable bilinear attention network with domain adaptation improves drug-target prediction.☆140Updated 2 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆314Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆133Updated last year
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆172Updated 2 years ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆128Updated 4 years ago
- ☆125Updated 2 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆210Updated 3 years ago
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆172Updated 3 years ago
- Meta-Learning GNN Initializations for Low-Resource Molecular Property Prediction☆34Updated 5 years ago
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures" (NeurIPS 2020 Workshop)☆73Updated 2 years ago
- Molecular Hypergraph Neural Network☆43Updated 7 months ago
- Multi-modal co-attention for drug-target interaction annotation and Its Application to SARS-CoV-2☆18Updated 2 years ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆89Updated 2 years ago
- ALL Molecular ML papers from NeurIPS'24.☆64Updated last year
- ☆23Updated 3 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆56Updated 4 years ago
- A model named ATMOL for predicting molecular property☆10Updated 3 years ago
- This is a curated list of research papers, resources and tools related to using Graph Neural Networks (GNNs) for drug discovery.☆61Updated last year
- ☆10Updated 7 months ago
- Bayesian MPNNs for Molecular Property Prediction☆30Updated 5 years ago
- Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".☆136Updated last year
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆105Updated last year
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆36Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Updated 11 months ago
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆20Updated 2 years ago
- An up-to-date list of papers and code relating to progress in the burgeoning field of AI-Drug Discovery☆43Updated 3 months ago
- molfeat - the hub for all your molecular featurizers☆221Updated 8 months ago