Molecular structure-property relationships are key to molecular engineering for materials and drug discovery. The rise of deep learning offers a new viable solution to elucidate the structure-property relationships directly from chemical data. Here we show that the performance of graph convolutional networks (GCNs) for…
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48 results for “structure-property relationship”
Novel ML model predicts solvation free energies from atom interactions.
problem Predicting solvation free energies from atomistic interactions.
method Two encoding functions extract atomic feature vectors, interactions calculated by inner product.
result Outstanding performance and transferability on 6,493 experimental measurements.
New formulas link Milnor invariants to Heegaard Floer homology.
problem Understanding Milnor invariants through Heegaard Floer homology.
method Established new relationships between Milnor invariants and Heegaard Floer homology.
result Formula for the Milnor triple linking number from the link Floer complex.
Sequencing BPS Spectrahep-th
This paper provides both a detailed study of color-dependence of link homologies, as realized in physics as certain spaces of BPS states, and a broad study of the behavior of BPS states in general. We consider how the spectrum of BPS states varies as continuous parameters of a theory are perturbed. This question can be…
We give asymptotically tight estimates of tangent space variation on Riemannian submanifolds of Euclidean space with respect to the local feature size of the submanifolds. We show that the result follows directly from structural properties of local feature size of the Riemannian submanifold and some elementary Euclidea…
This paper improves hierarchical community detection efficiency using local structural properties.
problem Efficiency of hierarchical community detection methods in large networks.
method Use of local structural network properties as proxies to improve efficiency.
result Achieves competitive results in modularity with improved efficiency.
Segment number of knotsmath.GT
We introduce a new numerical knot invariant, termed the \textit{segment number}, which is derived from partitioned knot diagrams subject to specific over/under-crossing constraints. We prove that a knot is non-trivial if and only if its segment number is at least 3. Furthermore, we investigate the structural properties…
In this paper, we develop a framework to obtain graph abstractions for decision-making by an agent where the abstractions emerge as a function of the agent's limited computational resources. We discuss the connection of the proposed approach with information-theoretic signal compression, and formulate a novel optimizat…
The paper analyzes sparse PCA for incomplete data and proves support recovery conditions.
problem Support recovery in sparse PCA with non-random missing data.
method Semidefinite relaxation of the -regularized PCA problem.
result Support of the sparse leading eigenvector can be recovered with high probability.
Various structural properties are developed for non-orientable surfaces in link spaces. The Möbius band tree is described to represent genus growth of one-sided surfaces in solid tori. The structure of the Tree allows various insights into the change of genus under boundary slope, which are not possible using the exist…
Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building supervised or unsupervised machine learning models. Principal covariates regression (PCovR) is an underappreciated method that interpolates between pri…
It is difficult to quantify structure-property relationships and to identify structural features of complex materials. The characterization of amorphous materials is especially challenging because their lack of long-range order makes it difficult to define structural metrics. In this work, we apply deep learning algori…
Study efficient algorithms for identifying minimum interventional sets to learn causal relationships.
problem Identify the smallest set of interventions to learn causal relationships between a subset of edges.
method Develop algorithms for subset verification and search problems under assumptions of faithfulness, causal sufficiency, and ideal interventions.
result For subset verification, an efficient algorithm is provided to compute a minimum sized interventional set.
GRAND ensures node-level differential privacy for network data.
problem Lack of node-level differential privacy for network data.
method Proposes GRAND, the first mechanism for releasing networks with node-level differential privacy and preserving structural properties.
result GRAND releases networks while ensuring node-level differential privacy and preserving structural properties.
Developed a real sutured Heegaard Floer theory.
problem Real sutured manifolds and their Floer homology.
method Real nice diagrams, combinatorial computation.
result New structural properties distinguishing from sutured Floer homology.
The performance of an organic photovoltaic device is intricately connected to its active layer morphology. This connection between the active layer and device performance is very expensive to evaluate, either experimentally or computationally. Hence, designing morphologies to achieve higher performances is non-trivial …
We study two global structural properties of a graph , denoted AS and CFS, which arise in a natural way from geometric group theory. We study these properties in the Erdös--Rényi random graph model G(n,p), proving a sharp threshold for a random graph to have the AS property asymptotically almost surely, and giving f…
In recent years, methods from network science are gaining rapidly interest in economics and finance. A reason for this is that in a globalized world the interconnectedness among economic and financial entities are crucial to understand and networks provide a natural framework for representing and studying such systems.…
Paper optimizes material microstructures with limited data using probabilistic methods.
problem Optimizing material properties with uncertain process-structure-property links.
method Flexible probabilistic formulation, data-driven surrogate, active learning.
result Significant improvement in accuracy with small training data.
Medial quandles are represented using a heterogeneous affine structure. As a consequence, we obtain numerous structural properties, including enumeration of isomorphism classes of medial quandles up to 13 elements.
In a real-world setting, visual recognition systems can be brought to make predictions for images belonging to previously unknown class labels. In order to make semantically meaningful predictions for such inputs, we propose a two-step approach that utilizes information from knowledge graphs. First, a knowledge-graph r…
This work explores the relationship between expressivity and generalization in GNNs.
problem Understanding the trade-off between expressivity and generalization in GNNs.
method Introducing a novel framework that connects GNN generalization to the variance in graph structures they can capture.
result Theoretical findings align with empirical results, offering a deeper understanding of how expressivity enhances GNN generalization.
New varifolds with capillary boundary properties studied.
problem Understanding varifolds with specific boundary conditions.
method Introducing a Radon measure on a Grassmannian bundle as a capillary boundary.
result Structural properties, monotonicity inequality, and integral compactness proved.
GTA improves transformer-based NVS models by encoding geometric structure.
problem Suboptimal positional encoding for 3D vision tasks.
method Geometry-aware attention mechanism encoding geometric structure of tokens.
result GTA improves learning efficiency and performance of NVS models.
Study shows how discrete graph curvature relates to manifold curvature.
problem Relating discrete graph curvature to intrinsic manifold curvature.
method Continuum limits of Ollivier's Ricci curvature on data clouds.
result Random geometric graphs inherit global curvature properties of manifolds.
For quantitative structure-property relationship (QSPR) studies in chemoinformatics, it is important to get interpretable relationship between chemical properties and chemical features. However, the predictive power and interpretability of QSPR models are usually two different objectives that are difficult to achieve s…
Recent research on Bitcoin Transaction Networks reveals a growing, sparse, and core-periphery structure.
problem Understanding the evolution of Bitcoin's network structure and user behavior.
method Review of recent results on Bitcoin Transaction Networks, including Address Network, User Network, and Lightning Network.
result Bitcoin Transaction Networks exhibit a core-periphery structure, indicating increasing centralization.
Study biderivations in complete Leibniz algebras, extending Lie algebra results.
problem Defining and studying biderivations in complete Leibniz algebras.
method Analyze biderivations according to two definitions, provide conditions for biderivations, and compare symmetric and skew-symmetric biderivations.
result Necessary and sufficient conditions for biderivations in Leibniz algebras are provided.
New method explains GNN predictions using walks.
problem GNNs are black-boxes and hard to explain.
method Nested attribution scheme using relevant walks.
result Extracts meaningful explanations from GNNs.
The Cayley graph of quandles reveals structural properties and is studied for various classes.
problem Investigating structural properties of Cayley graphs of quandles.
method Analyzing Cayley graphs for different quandle classes and proving properties.
result Connected components of Cayley graphs of Alexander quandles correspond to cosets of specific subgroups.
The paper tests properties of trees in graphical models using covariance queries.
problem Testing properties of trees in graphical models.
method Covariance queries model, randomized tests for tree properties.
result Efficient testing of global tree properties using sub-quadratic number of queries.
Noisy, sparse, nonlinear: Navigating the Bermuda Triangle of physical inference with deep filteringphysics.chem-ph
Capturing the microscopic interactions that determine molecular reactivity poses a challenge across the physical sciences. Even a basic understanding of the underlying reaction mechanisms can substantially accelerate materials and compound design, including the development of new catalysts or drugs. Given the difficult…
The regularization and output consistency behavior of dropout and layer-wise pretraining for learning deep networks have been fairly well studied. However, our understanding of how the asymptotic convergence of backpropagation in deep architectures is related to the structural properties of the network and other design…
SyNGLER generates synthetic networks efficiently while preserving key structural properties.
problem Efficiently generating realistic synthetic networks with preserved structural properties.
method SyNGLER uses latent space network models to learn and reconstruct node embeddings, then generates synthetic networks.
result SyNGLER produces synthetic networks that better preserve key network characteristics than existing approaches.
Machine-learning models are capable of capturing the structure-property relationship from a dataset of computationally demanding ab initio calculations. Over the past two years, the Organic Materials Database (OMDB) has hosted a growing number of calculated electronic properties of previously synthesized organic crysta…
By analysing the financial data of firms across Japan, a nonlinear power law with an exponent of 1.3 was observed between the number of business partners (i.e. the degree of the inter-firm trading network) and sales. In a previous study using numerical simulations, we found that this scaling can be explained by both th…
This paper has been withdrawn from arXiv.org due to a disagreement among the authors related to several peer-review comments received prior to submission on arXiv.org. Even though the current version of this paper is withdrawn, there was no disagreement between authors on the novel work in this paper. One specific issu…
A geodesic orbit manifold is a complete Riemannian manifold all of whose geodesics are orbits of one-parameter groups of isometries. We give both a geometric and an algebraic characterization of geodesic orbit manifolds that are diffeomorphic to . Along the way, we establish various structural properties …
New framework extracts useful information from tensor data with structural properties.
problem Extract useful information from tensor data with structural properties.
method Proposed an additive tensor decomposition (ATD) framework and an ADMM algorithm to solve the high dimensional optimization problem.
result Versatile and effective framework demonstrated in simulations and real medical image analysis.
Capsule Neural Networks for Graph Classification using Explicit Tensorial Graph Representationscs.LG
Graph classification is a significant problem in many scientific domains. It addresses tasks such as the classification of proteins and chemical compounds into categories according to their functions, or chemical and structural properties. In a supervised setting, this problem can be framed as learning the structure, f…
Exploring the Bitcoin Mesoscaleq-fin.ST
Study of Bitcoin User Network structure over 8 years.
problem Analyzing Bitcoin User Network structure over time.
method Mesoscale structural properties analysis of Bitcoin User Network (BUN) from 2009 to 2017.
result Bitcoin User Network exhibits core-periphery structure with bow-tie topology, influenced by price fluctuations.
We consider the problem of minimizing the bending or elastic energy among Jordan curves confined in a given open set . We prove existence, regularity and some structural properties of minimizers. In particular, when is convex we show that a minimizer is necessarily a convex curve. We also provide an example of a…
The study examines power quotients of surface groups and mapping class groups, proving structural properties and isomorphisms.
problem Structural properties and isomorphisms of power quotients of surface groups and mapping class groups.
method Analyzes the outer automorphism and automorphism groups of power quotients, proving isomorphisms and structural properties.
result The outer automorphism group of is isomorphic to the quotient of the extended mapping class group of by th powers of Dehn twists.
Extends neural net safety guarantees by proving structural properties.
problem Proving formal guarantees for complex DNN architectures.
method Proves structural properties related to neural net structure to infer safety properties.
result Identifies a larger region of input space for safety properties.
Proposes an evolutionary approach to fitting acyclic VAR models.
problem Cycles in multivariate time series systems obscure hierarchical analysis.
method Evolutionary approach to fitting acyclic VAR processes with hierarchical representation.
result Outperforms unconstrained models and captures key structural properties.
In this paper, we investigate the existence of a subclass of quotients of affine connection control systems, which preserve the mechanical structures. Both local and global sufficient and necessary conditions are given for the geodesically accessible affine connection control systems such that they can admit this subcl…
Survey explores geometric aspects of policy optimization in control systems.
problem Understanding the geometric relationships between control design and optimization.
method Geometric perspective on policy optimization, focusing on parameterization and topology.
result Implications of policy geometry on stability and performance of local search algorithms.
Study uses big data to analyze quantum invariants.
problem Investigate structural properties of Jones polynomial.
method Exploratory and topological data analysis, including coloring, rank increase, categorification.
result Contrasts behavior of Jones polynomial under various enhancements.