danilonumeroso / megLinks
Molecular Explanation Generator
☆17Updated 3 years ago
Alternatives and similar repositories for meg
Users that are interested in meg are comparing it to the libraries listed below
Sorting:
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Deep Supervised Graph Partitioning Model☆14Updated 4 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆31Updated 2 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆28Updated 4 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆29Updated 2 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated 8 months ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30Updated 4 years ago
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆20Updated 2 years ago
- ☆21Updated 3 years ago
- Official Implementation of "C5T5: Controllable Generation of Organic Molecules with Transformers"☆24Updated 3 years ago
- ☆21Updated last year
- coming soon☆28Updated 2 years ago
- ☆17Updated 2 years ago
- Bayesian MPNNs for Molecular Property Prediction☆27Updated 4 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 2 years ago
- generative model for drug discovery☆63Updated 3 weeks ago
- ☆15Updated 10 months ago
- ☆63Updated 6 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967☆23Updated 8 months ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- Molecular Set Representation Learning☆47Updated 3 weeks ago
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆55Updated 5 years ago
- Codebase for Evaluating Attribution for Graph Neural Networks.☆81Updated 4 years ago
- HyperPCM: Robust task-conditioned modeling of drug-target interactions☆38Updated 10 months ago