Despite the recent successes in robotic locomotion control, the design of robot relies heavily on human engineering. Automatic robot design has been a long studied subject, but the recent progress has been slowed due to the large combinatorial search space and the difficulty in evaluating the found candidates. To addre…
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48 results for “design space graphs”
Modeling Hierarchical Spaces: A Review and Unified Framework for Surrogate-Based Architecture Designcs.LG
Unified framework for modeling hierarchical spaces in design problems.
problem Challenges in modeling hierarchical, conditional, heterogeneous, or tree-structured domains.
method Unified framework combining feature modeling and graph theory, introducing meta and partially-decreed variables.
result Demonstrated effectiveness on complex system design problems, including neural networks and green-aircraft.
AI learns to design chemical processes efficiently.
problem Designing efficient chemical processes.
method Hierarchical reinforcement learning and graph neural networks.
result Quick learning in various decision spaces.
New algorithm uses GNNs to optimize rewards in graph-structured data.
problem Optimizing rewards in molecule design with graph-structured data.
method Embedding permutation invariance into GNNs and using GNTK for regret bounds.
result First GNN confidence bound and phased-elimination algorithm with sublinear regret.
New framework extends graph neural networks by improving expressiveness and space efficiency.
problem Limitations of existing graph neural networks, particularly in expressive power and space complexity.
method Proposed -FWL+, a flexible and powerful framework that combines -FWL and -FWL+.
result Demonstrated N-FWL, a practical and theoretically sound instance of -FWL+, achieving record-breaking results on ZINC-Subset.
Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution observed in training data. We propose a variational autoencoder model in which bo…
CauScale efficiently discovers causal relationships in large graphs.
problem Efficiency bottlenecks in causal discovery for large graphs.
method Neural architecture with reduction unit and tied attention weights.
result Achieves 99.6% mAP on in-distribution data and 84.4% on out-of-distribution data.
We extend graph neural networks to transfer performance across different input sizes.
problem Transferability of graph neural networks across varying input dimensions.
method Introduce a general framework for transferability across dimensions, showing it corresponds to continuity in a limit space.
result Transferability of graph neural networks is driven by data and learning task, and can be ensured with design principles.
Different layouts can characterize different aspects of the same graph. Finding a "good" layout of a graph is thus an important task for graph visualization. In practice, users often visualize a graph in multiple layouts by using different methods and varying parameter settings until they find a layout that best suits …
Generative model designs drug combinations for improved efficacy and reduced side effects.
problem Designing effective drug combinations to overcome resistance and reduce side effects.
method Developed a deep generative model using HVGAE and a novel reward system.
result Network-principled drug combinations show reduced toxicity and potential for new strategies.
BWFlow improves graph generation by smoothly interpolating graph components.
problem Disjoint modeling of graph nodes and edges leads to irregular and non-smooth probability paths.
method Modeling graphs as MRFs and using optimal transport displacement for a smooth probability path.
result BWFlow achieves better training convergence and efficient sampling in graph generation.
We study signal recovery on graphs based on two sampling strategies: random sampling and experimentally designed sampling. We propose a new class of smooth graph signals, called approximately bandlimited, which generalizes the bandlimited class and is similar to the globally smooth class. We then propose two recovery s…
Physics-Constrained Predictive Molecular Latent Space Discovery with Graph Scattering Variational Autoencoderphysics.chem-ph
Model predicts stable molecules with AI and physics constraints.
problem Designing stable molecules with limited data.
method Graph Scattering Variational Autoencoder with physical constraints.
result Model generates stable molecules with desired properties.
Developed a framework for designing filters in spectral GCNNs with improved performance.
problem Designing effective filters for spectral GCNNs with regularization properties.
method Exploring regularization properties of graph Laplacian and proposing a generalized framework for filter design.
result New filters derived from the framework outperform state-of-the-art techniques in semi-supervised node classification.
Dimer coverings (or perfect matchings) of a finite graph are classical objects of graph theory appearing in the study of exactly solvable models of statistical mechanics. We introduce more general dimer labelings which form a topological space called the dimer space of the graph. This space turns out to be a cubed comp…
Simplified NAS for GNN architectures improves efficiency and expressiveness.
problem Efficient and effective discovery of optimal GNN architectures.
method SNAG framework with a novel search space and reinforcement learning.
result SNAG framework outperforms human-designed and existing NAS methods.
DeepGG generates graph distributions for drug discovery and molecular design.
problem Learning graph distributions for various applications.
method Improved deep graph generator based on deep state machines with graph and node embeddings.
result The state machine design favors specific graph distributions.
A framework uses deep generative modeling to design metamaterials efficiently.
problem Designing metamaterials with complex properties is challenging due to high-dimensional design space and high computational cost.
method A variational autoencoder (VAE) and a regressor are trained on a large database to map microstructures to a latent space, enabling interpolation and manipulation of microstructures.
result The latent space provides a distance metric for shape similarity and encoding meaningful patterns of variation, enabling efficient design of microstructures and multiscale systems.
The paper bridges spectral and spatial graph convolutions, improving model capacity and transferability.
problem Improving graph neural networks by bridging spectral and spatial design.
method Theoretical demonstration and general framework for spectral analysis, new spectral convolutions, and depthwise separable convolutions.
result General framework allows spectral analysis of ConvGNNs, showing their performance and limits, and proposing new spectral convolutions.
This paper introduces a new Barron space for graph signals and proves its properties for GCNNs.
problem Understanding and optimizing the performance of GCNNs on graph signals.
method Introducing a Barron space on graph signals, proving its properties, and showing the approximation and learning capabilities of GCNNs within this space.
result GCNN outputs are contained in the Barron space and can be well approximated by functions in this space.
Minimax Optimal Regression over Sobolev Spaces via Laplacian Eigenmaps on Neighborhood Graphsmath.ST
PCR-LE achieves optimal rates for nonparametric regression over Sobolev spaces.
problem Nonparametric regression over Sobolev spaces with random design.
method PCR-LE using Laplacian Eigenmaps on neighborhood graphs.
result PCR-LE achieves minimax rates of convergence for both estimation and goodness-of-fit testing.
Improved graph attention model for noisy graphs.
problem Understanding and improving graph attention in noisy graphs.
method Proposes SuperGAT, a self-supervised graph attention network.
result SuperGAT learns more expressive attention by encoding edges.
iGCL preserves graph semantics in latent space augmentations.
problem Manual tuning of augmentation ratios and unexpected graph changes.
method iGCL uses a Variational Graph Auto-Encoder to learn augmentations in the latent space, optimizing an upper bound for contrastive loss.
result iGCL achieves state-of-the-art performance on graph-level and node-level tasks.
MolHF generates complex molecules with hierarchical flow-based model.
problem Designing novel molecular structures with desired properties.
method MolHF is a hierarchical normalizing flow model that generates molecular graphs in a coarse-to-fine manner.
result MolHF achieves state-of-the-art performance in random generation and property optimization.
New kernel improves graph learning with fewer labeled data.
problem Limited kernels for node-level problems on graphs.
method Derived from a regularization framework, transductive kernel for graphs with node features.
result Improved learning on fewer training points and non-Euclidean data.
Automates graph convolutional network design for semi-supervised node classification.
problem Designing optimal graph convolutional network architectures for semi-supervised node classification.
method An automatic process to define a problem-specific architecture based on graph structure.
result The proposed method outperforms existing methods in classification performance and network compactness.
Neural Architecture Search (NAS) enabled the discovery of state-of-the-art architectures in many domains. However, the success of NAS depends on the definition of the search space. Current search spaces are defined as a static sequence of decisions and a set of available actions for each decision. Each possible sequenc…
Convolutional Neural Networks are very efficient at processing signals defined on a discrete Euclidean space (such as images). However, as they can not be used on signals defined on an arbitrary graph, other models have emerged, aiming to extend its properties. We propose to review some of the major deep learning model…
Configuration spaces of distinct labeled points on the plane are of practical relevance in designing safe control schemes for Automated Guided Vehicles (robots) in industrial settings. In this announcement, we consider the problem of the construction and classification of configuration spaces for graphs. Topological da…
Unsupervised dimension selection is an important problem that seeks to reduce dimensionality of data, while preserving the most useful characteristics. While dimensionality reduction is commonly utilized to construct low-dimensional embeddings, they produce feature spaces that are hard to interpret. Further, in applica…
DECAF optimizes molecular graphs for ensemble properties, improving drug design accuracy.
problem Designing molecules with ensemble properties rather than single conformations.
method DECAF uses Boltzmann-expected design with decoupled annealing flows to optimize molecular graphs.
result DECAF optimizes molecular graphs to shift ensemble properties towards targets, improving accuracy over single-conformer methods.
Automates GNN design for molecular property prediction.
problem Designing and tuning GNN architectures for molecular property prediction is labor-intensive.
method Developed a NAS approach to automatically discover high-performing GNN architectures for MPNNs.
result Automatically discovered MPNNs outperform manually designed GNNs in molecular property prediction.
Graph neural network (GNN) has shown superior performance in dealing with graphs, which has attracted considerable research attention recently. However, most of the existing GNN models are primarily designed for graphs in Euclidean spaces. Recent research has proven that the graph data exhibits non-Euclidean latent ana…
To deepen our understanding of graph neural networks, we investigate the representation power of Graph Convolutional Networks (GCN) through the looking glass of graph moments, a key property of graph topology encoding path of various lengths. We find that GCNs are rather restrictive in learning graph moments. Without c…
Grale designs graphs for graph learning, improving performance on large datasets.
problem Finding the right graph for semi-supervised learning with billions of nodes.
method Fuses multiple similarity measures using locality sensitive hashing to create task-specific graphs.
result Grale detects a large number of malicious actors, increasing recall by 89%.
Graph neural networks struggle with heterophily, but new designs improve their performance.
problem Graph neural networks struggle with heterophily (networks where connected nodes may have different class labels and dissimilar features).
method Ego- and neighbor-embedding separation, higher-order neighborhoods, and combination of intermediate representations.
result The identified designs increase the accuracy of GNNs by up to 40% and 27% over models without them on synthetic and real networks with heterophily, respectively.
New framework for 3D spatial topology enumeration and identification.
problem Efficient navigation through complex engineering system topologies.
method Mathematical spatial graph theory to represent, enumerate, and identify unique topological classes.
result Identification of distinctive 3D topological classes for engineering systems.
We consider the minimum cost intervention design problem: Given the essential graph of a causal graph and a cost to intervene on a variable, identify the set of interventions with minimum total cost that can learn any causal graph with the given essential graph. We first show that this problem is NP-hard. We then prove…
One of the cornerstones of the field of signal processing on graphs are graph filters, direct analogues of classical filters, but intended for signals defined on graphs. This work brings forth new insights on the distributed graph filtering problem. We design a family of autoregressive moving average (ARMA) recursions,…
SASE improves attributed graph clustering for large graphs with linear time and space complexity.
problem Challenges in clustering large attributed graphs due to high computational and memory costs.
method SASE combines node features smoothing, scalable spectral clustering, and adaptive order selection.
result SASE achieves a 6.9% improvement in ACC and a 5.87x speedup on the ArXiv dataset.
Bayesian methods estimate regression functions on submanifolds using graph Laplacian eigenbasis.
problem Estimating regression functions on unknown smooth submanifolds.
method Random geometric graph structure, Bayesian priors based on random basis expansion in graph Laplacian eigenbasis.
result Posterior contraction rates are minimax optimal for any positive smoothness index.
Learning useful representations is a key ingredient to the success of modern machine learning. Currently, representation learning mostly relies on embedding data into Euclidean space. However, recent work has shown that data in some domains is better modeled by non-euclidean metric spaces, and inappropriate geometry ca…
Explains differences between WL and folklore-WL formulations in graph neural networks.
problem Understanding the differences between WL and folklore-WL formulations in graph neural networks.
method Visual explanation of differences between WL and folklore-WL formulations.
result Clarifies the differences between WL and folklore-WL formulations.
GAEs are shown to be implicitly contrastive learners, revealing new design axes.
problem Understanding and improving graph autoencoders.
method Reinterpret GAEs as contrastive learners, identifying asymmetric views.
result Interpreting GAEs as contrastive learners offers clearer model understanding and design guidance.
We introduce a new variant of the coarse Baum-Connes conjecture designed to tackle coarsely disconnected metric spaces called the boundary coarse Baum-Connes conjecture. We prove this conjecture for many coarsely disconnected spaces that are known to be counterexamples to the coarse Baum-Connes conjecture. In particula…
New equivariant filters improve graph classification.
problem Designing deep learning models for graph symmetries.
method Nonlinear spectral filters (NLSFs) that are equivariant to graph functional shifts.
result NLSFs outperform existing spectral GNNs in graph classification.
HGT models heterogeneous graphs with dedicated node and edge representations.
problem Infeasibility of existing GNNs for heterogeneous graphs.
method Node- and edge-type dependent parameters, relative temporal encoding, heterogeneous mini-batch graph sampling.
result HGT outperforms state-of-the-art GNNs by 9%--21% on various downstream tasks.
Graph embedding is an effective method to represent graph data in a low dimensional space for graph analytics. Most existing embedding algorithms typically focus on preserving the topological structure or minimizing the reconstruction errors of graph data, but they have mostly ignored the data distribution of the laten…