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Quantitative Structure-Activity Relationship (QSAR) modeling is a cornerstone of computational drug discovery. This research demonstrates the successful application of a Quantum Multiple Kernel Learning (QMKL) framework to enhance QSAR…

Dense retrieval models use bi-encoder network architectures for learning query and document representations. These representations are often in the form of a vector representation and their similarities are often computed using the dot…

Biological sequence analysis relies on the ability to denoise the imprecise output of sequencing platforms. We consider a common setting where a short sequence is read out repeatedly using a high-throughput long-read platform to generate…

While deep learning offers powerful capabilities for scientific research, its application is often hindered by a lack of quantitative reliability. To address this, we introduce a probabilistic denoising framework that simultaneously…

We describe a novel end-to-end approach using Machine Learning to reconstruct the power spectrum of cosmological density perturbations at high redshift from observed quasar spectra. State-of-the-art cosmological simulations of structure…

Endocrine-disrupting chemicals (EDCs) threaten human health, ecosystems, and biodiversity by interfering with hormonal signaling pathways conserved across vertebrates. Traditional in vivo assays are costly and time-consuming, limiting their…

In this paper, we study two well known methods of Ising structure learning, namely the pseudolikelihood approach and the interaction screening approach, in the context of tensor recovery in $k$-spin Ising models. We show that both these…

In this work, a deep learning-based method for log-likelihood ratio (LLR) lossy compression and quantization is proposed, with emphasis on a single-input single-output uncorrelated fading communication setting. A deep autoencoder network is…

Predicting and enhancing inherent properties based on molecular structures is paramount to design tasks in medicine, materials science, and environmental management. Most of the current machine learning and deep learning approaches have…

We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated alloys. From this, other physical properties can be inferred,…

Predicting bioactivity and physical properties of small molecules is a central challenge in drug discovery. Deep learning is becoming the method of choice but studies to date focus on mean accuracy as the main metric. However, to replace…

In unsupervised learning, dimensionality reduction is an important tool for data exploration and visualization. Because these aims are typically open-ended, it can be useful to frame the problem as looking for patterns that are enriched in…

Number prediction stands as a fundamental capability of large language models (LLMs) in mathematical problem-solving and code generation. The widely adopted maximum likelihood estimation (MLE) for LLM training is not tailored to number…

This paper studies modulation spectrum features ($\Phi$) and mel-frequency cepstral coefficients ($\Psi$) in joint speaker diarization and identification (JSID). JSID is important as speaker diarization on its own to distinguish speakers is…

Molecular property prediction plays a fundamental role in drug discovery to identify candidate molecules with target properties. However, molecular property prediction is essentially a few-shot problem which makes it hard to use regular…

We propose a modular framework for multi-relational learning via tensor decomposition. In our learning setting, the training data contains multiple types of relationships among a set of objects, which we represent by a sparse three-mode…

Prevailing research practice today often relies on training dense retrievers on existing large datasets such as MSMARCO and then experimenting with ways to improve zero-shot generalization capabilities to unseen domains. While prior work…

Learned sparse retrieval (LSR) is a family of neural methods that encode queries and documents into sparse lexical vectors that can be indexed and retrieved efficiently with an inverted index. We explore the application of LSR to the…

Queries with similar information needs tend to have similar document clicks, especially in biomedical literature search engines where queries are generally short and top documents account for most of the total clicks. Motivated by this, we…

Many machine learning applications use latent variable models to explain structure in data, whereby visible variables (= coordinates of the given datapoint) are explained as a probabilistic function of some hidden variables. Finding…