microsoft / FS-MolLinks
FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of protein targets. The dataset is presented with a model evaluation benchmark which aims to drive few-shot learning research in the domain of molecules and graph-structured data.
☆170Updated 2 years ago
Alternatives and similar repositories for FS-Mol
Users that are interested in FS-Mol are comparing it to the libraries listed below
Sorting:
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆169Updated last year
- ☆161Updated last year
- Baselines models for GuacaMol benchmarks☆141Updated last year
- GEOM: Energy-annotated molecular conformations☆230Updated 3 years ago
- ☆124Updated last year
- ☆169Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆158Updated 2 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆267Updated last year
- Collection of data sets of molecules for a validation of properties inference☆108Updated 7 years ago
- ☆218Updated last year
- MoFlow: an invertible flow model for generating molecular graphs☆141Updated 2 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 3 years ago
- ATOM3D: tasks on molecules in three dimensions☆311Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- The official implementation of the Molecule Attention Transformer.☆247Updated 5 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆129Updated 2 years ago
- ☆67Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated 2 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated 11 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆188Updated 6 months ago
- Awesome De novo drugs design papers☆89Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆331Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated last year
- Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language☆102Updated 11 months ago
- active learning for accelerated high-throughput virtual screening☆189Updated last year
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆196Updated 2 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆306Updated last year
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆60Updated 2 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆79Updated 3 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆207Updated 2 years ago