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In many real-world problems, collecting a large number of labeled samples is infeasible. Few-shot learning (FSL) is the dominant approach to address this issue, where the objective is to quickly adapt to novel categories in presence of a…

Tensor decomposition is an effective tool for learning multi-way structures and heterogeneous features from high-dimensional data, such as the multi-view images and multichannel electroencephalography (EEG) signals, are often represented by…

Radio-frequency fingerprints~(RFFs) are promising solutions for realizing low-cost physical layer authentication. Machine learning-based methods have been proposed for RFF extraction and discrimination. However, most existing methods are…

In this paper, we develop a novel local graph pooling method, namely the Separated Subgraph-based Hierarchical Pooling (SSHPool), for graph classification. We commence by assigning the nodes of a sample graph into different clusters,…

We introduce a convolutional neural network that operates directly on graphs. These networks allow end-to-end learning of prediction pipelines whose inputs are graphs of arbitrary size and shape. The architecture we present generalizes…

Shortest path search is a core operation in graph-based applications, yet existing methods face important limitations. Classical algorithms such as Dijkstra's and A* become inefficient as graphs grow more complex, while index-based…

This study pioneers the application of Recursive Feature Machines (RFM) in QSPR modeling, introducing a tailored feature importance analysis approach to enhance interpretability. By leveraging deep feature learning through AGOP, RFM…

Quantitative structure-activity relationship assumes a smooth relationship between molecular structure and biological activity. However, activity cliffs defined as pairs of structurally similar compounds with large potency differences break…

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…

In the majority of molecular optimization tasks, predictive machine learning (ML) models are limited due to the unavailability and cost of generating big experimental datasets on the specific task. To circumvent this limitation, ML models…

SMILES is a linear representation of chemical structures which encodes the connection table, and the stereochemistry of a molecule as a line of text with a grammar structure denoting atoms, bonds, rings and chains, and this information can…

While Graph Neural Networks (GNNs) have achieved enormous success in multiple graph analytical tasks, modern variants mostly rely on the strong inductive bias of homophily. However, real-world networks typically exhibit both homophilic and…

Message Passing Neural Networks (MPNNs) have demonstrated remarkable success in node classification on homophilic graphs. It has been shown that they do not solely rely on homophily but on neighborhood distributions of nodes, i.e.,…

We propose a new framework for efficiently sampling from complex probability distributions using a combination of normalizing flows and elliptical slice sampling (Murray et al., 2010). The central idea is to learn a diffeomorphism, through…

Graph Neural Networks (GNNs) are powerful tools for graph classification. One important operation for GNNs is the downsampling or pooling that can learn effective embeddings from the node representations. In this paper, we propose a new…

Fingerprints are widely recognized as one of the most unique and reliable characteristics of human identity. Most modern fingerprint authentication systems rely on contact-based fingerprints, which require the use of fingerprint scanners or…

Bit-slicing is a software implementation technique that treats an N-bit processor datapath as N parallel single-bit datapaths. The natural spatial redundancy of bit-sliced software can be used to build countermeasures against implementation…

Fragment-Based Drug Discovery (FBDD) is a popular approach in early drug development, but designing effective linkers to combine disconnected molecular fragments into chemically and pharmacologically viable candidates remains challenging.…

Sample- and computationally-efficient distribution estimation is a fundamental tenet in statistics and machine learning. We present SURF, an algorithm for approximating distributions by piecewise polynomials. SURF is: simple, replacing…

We study shortest-path routing in large weighted, undirected graphs, where expanding search frontiers raise time and memory costs for exact solvers. We propose \emph{SPHERE}, a query-aware partitioning heuristic that adaptively splits the…