A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.
Study compares GNNs and classical molecular featurisations for molecular property and cliff prediction.
The ability to detect and count certain substructures in graphs is important for solving many tasks on graph-structured data, especially in the contexts of computational chemistry and biology as well as social network analysis. Inspired by this, we propose to study the expressive power of graph neural networks (GNNs) v…
Recent work in graph neural networks (GNNs) has led to improvements in molecular activity and property prediction tasks. Unfortunately, GNNs often fail to capture the relative importance of interactions between molecular substructures, in part due to the absence of efficient intermediate pooling steps. To address these…
Graph Neural Networks (GNN) have been shown to work effectively for modeling graph structured data to solve tasks such as node classification, link prediction and graph classification. There has been some recent progress in defining the notion of pooling in graphs whereby the model tries to generate a graph level repre…
STNN-DDI predicts drug interactions using substructure-aware neural networks.
Molecule optimization is about generating molecule with more desirable properties based on an input molecule . The state-of-the-art approaches partition the molecules into a large set of substructures and grow the new molecule structure by iteratively predicting which substructure from to add. However, s…
DHGAK aligns substructures for better graph kernel performance.
Graph Substructure Networks (GSN) improves GNN expressivity by counting subgraph isomorphisms.
The subtle and unique imprint of dark matter substructure on extended arcs in strong lensing systems contains a wealth of information about the properties and distribution of dark matter on small scales and, consequently, about the underlying particle physics. However, teasing out this effect poses a significant challe…
Chemical structure elucidation is a serious bottleneck in analytical chemistry today. We address the problem of identifying an unknown chemical threat given its mass spectrum and its chemical formula, a task which might take well trained chemists several days to complete. Given a chemical formula, there could be over a…
We analyze geometrical structures necessary to represent bulk and surface interactions of standard and substructural nature in complex bodies. Our attention is mainly focused on the influence of diffuse interfaces on sharp discontinuity surfaces. In analyzing this phenomenon, we prove the covariance of surface balances…
In a previous article, we defined a very flexible notion of suborbifold and characterized those suborbifolds which can arise as the images of orbifold embeddings. In particular, suborbifolds are images of orbifold embeddings precisely when they are saturated and split. This article addresses the problem of orbifold str…
BERT learns molecular substructures for chemistry problems.
Framework synthesizes programs for simulating complex models and estimating parameters.
Drug discovery aims to find novel compounds with specified chemical property profiles. In terms of generative modeling, the goal is to learn to sample molecules in the intersection of multiple property constraints. This task becomes increasingly challenging when there are many property constraints. We propose to offset…
The recent state-of-the-art deep learning methods have significantly improved brain tumor segmentation. However, fully supervised training requires a large amount of manually labeled masks, which is highly time-consuming and needs domain expertise. Weakly supervised learning with scribbles provides a good trade-off bet…
Non-invasive detection of cardiovascular disorders from radiology scans requires quantitative image analysis of the heart and its substructures. There are well-established measurements that radiologists use for diseases assessment such as ejection fraction, volume of four chambers, and myocardium mass. These measuremen…
Geo2DR learns graph representations using substructure patterns.
SFP prunes ID features to improve OOD generalization without domain data.
An important question that discrete approaches to quantum gravity must address is how continuum features of spacetime can be recovered from the discrete substructure. Here, we examine this question within the causal set approach to quantum gravity, where the substructure replacing the spacetime continuum is a locally f…
The problem of accelerating drug discovery relies heavily on automatic tools to optimize precursor molecules to afford them with better biochemical properties. Our work in this paper substantially extends prior state-of-the-art on graph-to-graph translation methods for molecular optimization. In particular, we realize …
New method uses contrastively trained GNNs for more reliable graph model evaluation.
Spectral algorithms solve optimal community detection and related problems.
Convolutional neural networks (CNNs) have achieved remarkable performance in many applications, especially in image recognition tasks. As a crucial component of CNNs, sub-sampling plays an important role for efficient training or invariance property, and max-pooling and arithmetic average-pooling are commonly used sub-…
New method unfolds distribution moments directly from data without binning.
Jets from boosted heavy particles have a typical angular scale which can be used to distinguish them from QCD jets. We introduce a machine learning strategy for jet substructure analysis using a spectral function on the angular scale. The angular spectrum allows us to scan energy deposits over the angle between a pair …
We introduce the notion of left (and right) quasi-Loday algebroids and a "universal space" for them, called a left (right) omni-Loday algebroid, in such a way that Lie algebroids, omni-Lie algebras and omni-Loday algebroids are particular substructures.
Properties of data are frequently seen to vary depending on the sampled situations, which usually changes along a time evolution or owing to environmental effects. One way to analyze such data is to find invariances, or representative features kept constant over changes. The aim of this paper is to identify one such fe…
Global catastrophe risk pools increase financial resilience by diversifying risk and including more countries.
Deep generative model for healthcare data identifies coherent substructures and mutational clusters.
In most convolution neural networks (CNNs), downsampling hidden layers is adopted for increasing computation efficiency and the receptive field size. Such operation is commonly so-called pooling. Maximation and averaging over sliding windows (max/average pooling), and plain downsampling in the form of strided convoluti…
Most graph kernels are an instance of the class of -Convolution kernels, which measure the similarity of objects by comparing their substructures. Despite their empirical success, most graph kernels use a naive aggregation of the final set of substructures, usually a sum or average, thereby potentially dis…
New image classifier uses hierarchical max-pooling with local pooling.
This paper studies learning the representations of whole graphs in both unsupervised and semi-supervised scenarios. Graph-level representations are critical in a variety of real-world applications such as predicting the properties of molecules and community analysis in social networks. Traditional graph kernel based me…
We seek to improve deep neural networks by generalizing the pooling operations that play a central role in current architectures. We pursue a careful exploration of approaches to allow pooling to learn and to adapt to complex and variable patterns. The two primary directions lie in (1) learning a pooling function via (…
Optimizes diversification in catastrophe risk pooling using asymptotic analysis.
An efficient algorithm identifies labels from sparse pooled data.
Paper detects common subtrees with identical labels in trees.
This paper investigates the impact of dark pools on price discovery (the efficiency of prices on stock exchanges to aggregate information). Assets are traded in either an exchange or a dark pool, with the dark pool offering better prices but lower execution rates. Informed traders receive noisy and heterogeneous signal…
This research simplifies lending pools in decentralized finance for better understanding and security.
Graph Neural Network (GNN) research has concentrated on improving convolutional layers, with little attention paid to developing graph pooling layers. Yet pooling layers can enable GNNs to reason over abstracted groups of nodes instead of single nodes. To close this gap, we propose a graph pooling layer relying on the …
The aim of this paper is to study from the point of view of linear connections the data with a smooth dimensional real manifold, a \textit{}\textit{\emph{dimensional semi-Riemannian distribution}}\emph{}on the conformal structure generated by $g…
Develops a novel global pooling framework using optimal transport.
We consider interactive algorithms in the pool-based setting, and in the stream-based setting. Interactive algorithms observe suggested elements (representing actions or queries), and interactively select some of them and receive responses. Pool-based algorithms can select elements at any order, while stream-based algo…
We describe a strategy for constructing a neural network jet substructure tagger which powerfully discriminates boosted decay signals while remaining largely uncorrelated with the jet mass. This reduces the impact of systematic uncertainties in background modeling while enhancing signal purity, resulting in improved di…
Analysis of large-scale sequential data has been one of the most crucial tasks in areas such as bioinformatics, text, and audio mining. Existing string kernels, however, either (i) rely on local features of short substructures in the string, which hardly capture long discriminative patterns, (ii) sum over too many subs…
In this work we compute lower Lipschitz bounds of pooling operators for as well as pooling operators preceded by half-rectification layers. These give sufficient conditions for the design of invertible neural network layers. Numerical experiments on MNIST and image patches confirm tha…
New tensor framework connects Fisher information, hypergraphs, and multi-observable correlations.