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.
DHGAK aligns substructures for better graph kernel performance.
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…
Graph neural networks struggle with counting certain substructures in graphs.
DeepMap learns deep graph representations via CNNs, improving graph classification 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…
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…
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.
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 …
Study compares GNNs and classical molecular featurisations for molecular property and cliff prediction.
New method uses contrastively trained GNNs for more reliable graph model evaluation.
Spectral algorithms solve optimal community detection and related problems.
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…
Deep generative model for healthcare data identifies coherent substructures and mutational clusters.
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…
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…
Paper detects common subtrees with identical labels in trees.
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…
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…
New tensor framework connects Fisher information, hypergraphs, and multi-observable correlations.
New methods identify local clusters in graphs with few labels.
Recent advances in graph convolutional networks have significantly improved the performance of chemical predictions, raising a new research question: "how do we explain the predictions of graph convolutional networks?" A possible approach to answer this question is to visualize evidence substructures responsible for th…
We address a largely open problem of multilabel classification over graphs. Unlike traditional vector input, a graph has rich variable-size substructures which are related to the labels in some ways. We believe that uncovering these relations might hold the key to classification performance and explainability. We intro…
DE improves GNNs by distinguishing graph substructures, enhancing accuracy.
Meta-materials simulation sped up with energy surrogates.
A novel method for estimating Bayesian network (BN) parameters from data is presented which provides improved performance on test data. Previous research has shown the value of representing conditional probability distributions (CPDs) via neural networks(Neal 1992), noisy-OR gates (Neal 1992, Diez 1993)and decision tre…
Motivation: Prediction of the interaction affinity between proteins and compounds is a major challenge in the drug discovery process. WideDTA is a deep-learning based prediction model that employs chemical and biological textual sequence information to predict binding affinity. Results: WideDTA uses four text-based inf…
We introduce a rich class of graphical models for multi-armed bandit problems that permit both the state or context space and the action space to be very large, yet succinctly specify the payoffs for any context-action pair. Our main result is an algorithm for such models whose regret is bounded by the number of parame…
Adverse drug-drug interactions (DDIs) remain a leading cause of morbidity and mortality. Identifying potential DDIs during the drug design process is critical for patients and society. Although several computational models have been proposed for DDI prediction, there are still limitations: (1) specialized design of dru…
Tree++ graph kernel captures similarities at multiple granularities.
Extractive compression is a challenging natural language processing problem. This work contributes by formulating neural extractive compression as a parse tree transduction problem, rather than a sequence transduction task. Motivated by this, we introduce a deep neural model for learning structure-to-substructure tree …
Functional groups (FGs) are molecular substructures that are served as a foundation for analyzing and predicting chemical properties of molecules. Automatic discovery of FGs will impact various fields of research, including medicinal chemistry and material sciences, by reducing the amount of lab experiments required fo…
The transcendental Hodge lattice of a projective manifold is the smallest Hodge substructure in -th cohomology which contains all holomorphic -forms. We prove that the direct sum of all transcendental Hodge lattices has a natural algebraic structure, and compute this algebra explicitly for a hyperkahler manif…
Recent results at the Large Hadron Collider (LHC) have pointed to enhanced physics capabilities through the improvement of the real-time event processing techniques. Machine learning methods are ubiquitous and have proven to be very powerful in LHC physics, and particle physics as a whole. However, exploration of the u…
Estimates eigenvalues and spectrum for graph substructures using isocapacitary constants.