gmum / graph-representationsLinks
Comparing graph representations for molecular features prediction
☆24Updated 2 years ago
Alternatives and similar repositories for graph-representations
Users that are interested in graph-representations are comparing it to the libraries listed below
Sorting:
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 4 months ago
- ☆21Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- ☆20Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆52Updated 2 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated last year
- Autonomous characterization of molecular compounds from small datasets without descriptors☆44Updated 3 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆48Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆68Updated 3 years ago
- coming soon☆28Updated 2 years ago
- Force field-inspired molecular representation learning model☆21Updated 2 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated 2 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Updated 3 years ago
- Yet another ML method comparison☆16Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆30Updated 2 years ago
- Graph neural network for predicting NMR chemical shifts☆52Updated 3 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30Updated 4 years ago
- ☆12Updated 5 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆16Updated last year
- Generative model for molecular distance geometry☆38Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆29Updated 3 months ago