petrapoklukar / DCALinks
Official Python implementation of Delaunay Component Analysis algorithm
☆13Updated 3 years ago
Alternatives and similar repositories for DCA
Users that are interested in DCA are comparing it to the libraries listed below
Sorting:
- Deep Batch Active Learning for Regression☆71Updated last year
- ChebLieNet, a spectral graph neural network turned equivariant by Riemannian geometry on Lie groups.☆14Updated last year
- Bayesian Optimisation for String Spaces☆24Updated 4 years ago
- OTGNN code☆56Updated 5 years ago
- Generative Pretrained Autoregressive Transformer Graph Neural Network applied to the Analysis and Discovery of Materials☆16Updated 2 years ago
- Various code/notebooks to benchmark different ways we could estimate uncertainty in ML predictions.☆42Updated 4 years ago
- Heteroscedastic Bayesian Optimisation in Numpy☆23Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆31Updated 2 years ago
- Python implementation of the supervised graph prediction method proposed in http://arxiv.org/abs/2202.03813 using PyTorch library and POT…☆14Updated 3 years ago
- Equivariant Mesh Attention Networks☆20Updated 3 years ago
- Repository for Autobahn: Automorphism Based Graph Neural Networks☆30Updated 3 years ago
- Uncertainty quantification of molecular property prediction using Bayesian deep learning☆45Updated 6 years ago
- Path integral based convolution and pooling☆30Updated 2 years ago
- ☆58Updated 4 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated 11 months ago
- Bayesian optimization with conformal coverage guarantees☆28Updated 3 years ago
- Molecular Explanation Generator☆17Updated 3 years ago
- Implementation of Geometric Vector Perceptron, a simple circuit for 3d rotation equivariance for learning over large biomolecules, in Pyt…☆76Updated 4 years ago
- ☆44Updated 3 years ago
- [NeurIPS'21] Higher-order Transformers for sets, graphs, and hypergraphs, in PyTorch☆68Updated 2 years ago
- Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules☆58Updated 4 years ago
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- BayesOpt + LIFT☆74Updated 6 months ago
- Code for the paper LaM-SLidE - Latent Space Modeling of Spatial Dynamical Systems via Linked Entities☆25Updated 6 months ago
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆97Updated 2 years ago
- Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation☆41Updated 5 years ago
- The implementation of the paper: Clifford Group Equivariant Simplicial Message Passing Networks @ ICLR2024☆11Updated last year
- ☆29Updated 3 years ago
- Geometric Deep Learning @ University of Cambridge☆26Updated 8 months ago
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Updated last year