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8 results for “Equivariant Graph Neural Network”
HEroBM: a deep equivariant graph neural network for high-fidelity backmapping from coarse-grained to all-atom structures
<p><span>Molecular simulations play a pivotal role in chemistry, biology, and material sciences, enabling the</span><br><span>study of complex dynamic properties within systems. Coarse-grained (CG) techniques have emerged</span><br><span>as indispensable tools in this domain, facilitating the sampling of large-scale systems and extending</span><br><span>simulation timescales by simplifying system representation. However, CG approaches involve a trade-</span><br><span>off: they sacrifice atomistic details that may be crucial for understanding the underlying processes.</span><br><span>To address this challenge, a recommended strategy is to identify key CG conformations and employ</span><br><span>backmapping methods to retrieve atomistic coordinates. Currently, rule-based methods often yield</span><br><span>suboptimal geometries and rely on energy relaxation, resulting in less-than-optimal outcomes. In</span><br><span>contrast, machine learning techniques offer higher accuracy but may lack transferability between</span><br><span>systems or be tied to specific CG mappings. In this study, we present HEroBM, a dynamic and scalable</span><br><span>method that utilizes deep equivariant graph neural networks and a hierarchical approach to achieve</span><br><span>high-resolution backmapping. HEroBM is capable of handling any type of CG mapping, providing a</span><br><span>versatile and efficient protocol for reconstructing atomistic structures with high accuracy. Grounded</span><br><span>in local principles, HEroBM spans the entire chemical space and can be applied across systems of</span><br><span>varying composition and sizes. We demonstrate the versatility of our framework through a range of</span><br><span>biological systems, including a complex real-case scenario. Here, our end-to-end backmapping approach</span><br><span>accurately generates atomistic coordinates for a G protein-coupled receptor bound to an organic small</span><br><span>molecule within a cholesterol/phospholipid bilayer. The high-fidelity HEroBM backmapping enables</span><br><span>researchers to effortlessly transition between CG and all-atom simulations, opening unprecedented</span><br><span>avenues for molecular investigations.</span></p>
Advection datasets from "Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics"
<p>Advection datasets from the paper:<br> Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics (https://doi.org/10.1063/5.0097679)</p> <p>The datasets are:<br> - AdvBox<br> - AdvInBox<br> - AdvTaylor<br> - AdvCircle<br> - AdvCircleAng<br> - AdvSquare<br> - AdvEllipseH<br> - AdvEllipseV<br> - AdvSpline<br> - AdvSquareAndCircle<br> - Adv3Circles</p> <p>Check the "README.txt" file for information on how the simulations are organised. The features of each dataset and how they were generated are explained in the journal publication.</p> <p> </p> <p>To cite these datasets, use the following reference:</p> <p>Mario Lino, Stathi Fotiadis, Anil A. Bharath, and Chris Cantwell. "Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics". Physics of Fluids, 34 (2022).</p> <pre><code>@article{lino2022multi, author = {Lino, Mario and Fotiadis, Stathi and Bharath, Anil A. and Cantwell, Chris}, title = {{Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics}}, journal = {Physics of Fluids}, volume = {34}, year = {2022}, url = {https://doi.org/10.1063/5.0097679}, }</code></pre> <p><br> </p>
CNN Wild Park - Graph Neural Networks for Learning Equivariant Representations of Neural Networks
<p>This repository contains the <strong>CNN Wild Park</strong> dataset from the paper:</p> <blockquote> <p><strong>Graph Neural Networks for Learning Equivariant Representations of Neural Networks</strong><br><a href="https://mkofinas.github.io/">Miltiadis Kofinas</a>*, <a href="https://bknyaz.github.io/">Boris Knyazev</a>, <a href="https://www.cyanogenoid.com/">Yan Zhang</a>, <a href="https://yunlu-chen.github.io/">Yunlu Chen</a>, <a href="https://gertjanburghouts.github.io/">Gertjan J. Burghouts</a>, <a href="https://egavves.com/">Efstratios Gavves</a>, <a href="https://www.ceessnoek.info/">Cees G. M. Snoek</a>, <a href="https://davzha.netlify.app/">David W. Zhang</a>*<br><em>ICLR 2024</em> (oral)<br><a href="https://arxiv.org/abs/2403.12143">https://arxiv.org/abs/2403.12143</a><br><a href="https://github.com/mkofinas/neural-graphs">https://github.com/mkofinas/neural-graphs</a><br>*Joint first and last authors</p> </blockquote> <p>We introduce a new dataset of CNNs, which we term <em>CNN Wild Park</em>.<br>The dataset consists of 117,241 checkpoints from 2,800 CNNs, trained for up to 1,000 epochs on CIFAR10.<br>The CNNs vary in the number of layers, kernel sizes, activation functions, and residual connections between arbitrary layers.</p> <p>More specifically, we construct the CNN Wild Park dataset by training 2,800 small CNNs with different architectures for 200 to 1,000 epochs on CIFAR10. We retain a checkpoint of its parameters every 10 steps and also record the test accuracy. The CNNs vary by:</p> <ul> <li>Number of layers L in [2, 3, 4, 5] (note that this does not count the input layer).</li> <li>Number of channels per layer c_l in [4, 8, 16, 32].</li> <li>Kernel size of each convolution k_l in [3, 5, 7].</li> <li>Activation functions at each layer are one of ReLU, GeLU, tanh, sigmoid, leaky ReLU, or the identity function.</li> <li>Skip connections between two layers with at least one layer in between. Each layer can have at most one incoming skip connection. We allow for skip connections even in the case when the number of channels differ, to increase the variety of architectures and ensure independence between different architectural choices. We enable this by adding the skip connection only to the min(c_n, c_m) nodes.</li> </ul> <p>We divide the dataset into train/val/test splits such that checkpoints from the same run are <strong>not</strong> contained in both the train and test splits. </p> <div> </div> <div> </div>
Conformer datasets for "Equivariant Graph Neural Networks for Toxicity Prediction"
<p>Predictive modeling of toxicity is a crucial step in the drug discovery pipeline. It can help filter out molecules with a high probability of failing in the early stages of de novo drug design. Thus, several machine learning (ML) models have been developed to predict the toxicity of molecules by combining classical ML techniques or deep neural networks with well-known molecular representations such as fingerprints or 2D graphs. But the more natural, accurate representation of molecules is expected to be defined in physical 3D space like in ab initio methods. Recent studies successfully used equivariant graph neural networks (EGNNs) for representation learning based on 3D structures to predict quantum-mechanical properties of molecules. Inspired by this, we investigated the performance of EGNNs to construct reliable ML models for toxicity prediction. We used the equivariant transformer (ET) model in TorchMD-NET for this. Eleven toxicity data sets taken from MoleculeNet, TDCommons, and ToxBenchmark have been considered to evaluate the capability of ET for toxicity prediction. Our results show that ET adequately learns 3D representations of molecules that can successfully correlate with toxicity activity, achieving good accuracies on most data sets comparable to state-of-the-art models. We also test a physicochemical property, namely, the total energy of a molecule, to inform the toxicity prediction with a physical prior. However, our work suggests that these two properties can not be related. We also provide an attention weight analysis for helping to understand the toxicity prediction in 3D space and thus increase the explainability of the ML model. In summary, our findings offer promising insights considering 3D geometry information via EGNNs and provide a straightforward way to integrate molecular conformers into ML-based pipelines for predicting and investigating toxicity prediction in physical space. We expect that in the future, especially for larger, more diverse data sets, EGNNs will be an essential tool in this domain.</p> <p>PAPER</p> <p>https://pubs.acs.org/doi/full/10.1021/acs.chemrestox.3c00032</p> <p>CODE and MODELS:</p> <p>The conformer data sets and trained toxicity models will be published upon acceptance of this work. The code has been made available at <a href="https://github.com/jule-c/ET-Tox">https://github.com/jule-c/ET-Tox</a>, and the processed data as well as pretrained models for training and testing can be downloaded from <a href="../record/7942946">https://zenodo.org/record/7942946</a>. We can provide the full list of conformers as XYZ files upon request.</p>
NsCircle datasets from "Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics"
<p>Datasets with the simulations of the incompressible flow around an elliptical as described by the incompressible Navier-Stokes equations. These simulations were used to train and test the MuS-GNN models in the paper:<br> Multi-scale rotation-equivariant graph neural networks for<br> unsteady Eulerian fluid dynamics (https://doi.org/10.1063/5.0097679)</p> <p>The datasets are:<br> - train/NsEllipse<br> - test/NsEllipseLowRe<br> - test/NsEllipseHighRe<br> - test/NsEllipseThin<br> - test/NsEllipseThick<br> - test/NsEllipseNarrow<br> - test/NsEllipseWide<br> - test/NsEllipseAoA</p> <p> </p> <p> </p> <p>To cite these datasets, use the following reference:</p> <p>Mario Lino, Stathi Fotiadis, Anil A. Bharath, and Chris Cantwell. "Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics". Physics of Fluids, 34 (2022).</p> <p>@article{lino2022multi,<br> author = {Lino, Mario and Fotiadis, Stathi and Bharath, Anil A. and Cantwell, Chris},<br> title = {{Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics}},<br> journal = {Physics of Fluids},<br> volume = {34},<br> year = {2022},<br> url = {https://doi.org/10.1063/5.0097679},<br> }<br> </p>
NsEllipse datasets from "Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics"
<p>Datasets with simulations of the incompressible flow around an elliptical cylinder as described by the incompressible Navier-Stokes equations.</p> <p>These simulations were used to train and test the MuS-GNN models in the paper:<br> "Multi-scale rotation-equivariant graph neural networks for<br> unsteady Eulerian fluid dynamics" (https://doi.org/10.1063/5.0097679)</p> <p>The datasets are:<br> - train/NsEllipse<br> - test/NsEllipseLowRe<br> - test/NsEllipseHighRe<br> - test/NsEllipseThin<br> - test/NsEllipseThick<br> - test/NsEllipseNarrow<br> - test/NsEllipseWide<br> - test/NsEllipseAoA</p> <p> </p> <p>To cite these datasets, use the following reference:</p> <p>Mario Lino, Stathi Fotiadis, Anil A. Bharath, and Chris Cantwell. "Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics". Physics of Fluids, 34 (2022).</p> <p>@article{lino2022multi,<br> author = {Lino, Mario and Fotiadis, Stathi and Bharath, Anil A. and Cantwell, Chris},<br> title = {{Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics}},<br> journal = {Physics of Fluids},<br> volume = {34},<br> year = {2022},<br> url = {https://doi.org/10.1063/5.0097679},<br> }<br> </p>
Dataset with the node discretisations employed for training advection models in "Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics"
<p>Dataset with the node discretisations employed for training advection models in "Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics" (https://doi.org/10.1063/5.0097679).</p> <p>The training code is available at https://github.com/mario-linov/graphs4cfd.</p>
Dataset related to article: Equivariant graph neural network interatomic potential for Green-Kubo thermal conductivity in phase change materials
<p>This repository contains the dataset to train and test the GeTe Machine Learning Interatomic Potential (MLIP). The computational details are given in the manuscript. </p>
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