microsoft / FS-Mol
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.
☆163Updated 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
- GEOM: Energy-annotated molecular conformations☆218Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆137Updated last year
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆167Updated last year
- ☆165Updated 3 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆259Updated last year
- ☆122Updated last year
- ☆200Updated 10 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆179Updated last month
- ☆156Updated last year
- ☆141Updated last year
- active learning for accelerated high-throughput virtual screening☆178Updated 9 months ago
- Awesome De novo drugs design papers☆87Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆147Updated 2 years ago
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆61Updated 2 years ago
- List of Geometric GNNs for 3D atomic systems☆104Updated last year
- molfeat - the hub for all your molecular featurizers☆199Updated 4 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆174Updated 3 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆119Updated 9 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆107Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆230Updated last year
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆128Updated 6 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆291Updated last year
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆186Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆307Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆172Updated this week
- Official implementation of pre-training via denoising for TorchMD-NET☆90Updated 2 years ago
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆239Updated last year
- ☆202Updated last year
- Papers about Structure-based Drug Design (SBDD)☆101Updated 3 months ago
- ☆68Updated 2 years ago