相关论文: QSAR Classification Modeling for Bioactivity of Mo…

This paper presents a data-driven approach, referred to as Quantized Skeletal Learning (QSL), for generating skeletal mechanisms. The approach has two key components: (1) a weight vector that can be used to eliminate relatively unimportant…

Lipid nanoparticles (LNPs) are highly effective carriers for gene therapies, including mRNA and siRNA delivery, due to their ability to transport nucleic acids across biological membranes, low cytotoxicity, improved pharmacokinetics, and…

Molecular profiling data (e.g., gene expression) has been used for clinical risk prediction and biomarker discovery. However, it is necessary to integrate other prior knowledge like biological pathways or gene interaction networks to…

Deep learning has significantly accelerated drug discovery, with 'chemical language' processing (CLP) emerging as a prominent approach. CLP learns from molecular string representations (e.g., Simplified Molecular Input Line Entry Systems…

Accurate prediction of molecular activities is crucial for efficient drug discovery, yet remains challenging due to limited and noisy datasets. We introduce Similarity-Quantized Relative Learning (SQRL), a learning framework that…

Pairs of similar compounds that only differ by a small structural modification but exhibit a large difference in their binding affinity for a given target are known as activity cliffs (ACs). It has been hypothesised that quantitative…

With the consolidation of deep learning in drug discovery, several novel algorithms for learning molecular representations have been proposed. Despite the interest of the community in developing new methods for learning molecular embeddings…

The rise of large language models (LLMs) has significantly advanced various natural language processing (NLP) tasks. However, the resource demands of these models pose substantial challenges. Structured pruning is an effective approach to…

Sparsity driven signal processing has gained tremendous popularity in the last decade. At its core, the assumption is that the signal of interest is sparse with respect to either a fixed transformation or a signal dependent dictionary. To…

Qualitative structure-activity relationship (QSAR) is important for drug discovery and offers valuable insights into the biological interactions of potential drug candidates. It has been demonstrated that QSAR can be accurately predicted by…

Structured low-rank (SLR) algorithms, which exploit annihilation relations between the Fourier samples of a signal resulting from different properties, is a powerful image reconstruction framework in several applications. This scheme relies…

The task of semantic role labeling (SRL) is dedicated to finding the predicate-argument structure. Previous works on SRL are mostly supervised and do not consider the difficulty in labeling each example which can be very expensive and…

In a software product line (SPL), a collection of software products is defined by their commonalities in terms of features rather than explicitly specifying all products one-by-one. Several verification techniques were adapted to establish…

Active learning (AL) has been widely applied in chemistry and materials science. In this work we propose a quantum active learning (QAL) method for automatic structural determination of doped nanoparticles, where quantum machine learning…

Predicting bioactivity and physical properties of molecules is a longstanding challenge in drug design. Most approaches use molecular descriptors based on a 2D representation of molecules as a graph of atoms and bonds, abstracting away the…

Sparse Bayesian Learning (SBL) constructs an extremely sparse probabilistic model with very competitive generalization. However, SBL needs to invert a big covariance matrix with complexity $O(M^3)$ (M: feature size) for updating the…

In this paper, we propose the classification method based on a learning paradigm we are going to call Quantum Low Entropy based Associative Reasoning or QLEAR learning. The approach is based on the idea that classification can be understood…

A new type of experiment that aims to determine the optimal quantities of a sequence of factors is eliciting considerable attention in medical science, bioengineering, and many other disciplines. Such studies require the simultaneous…

Compositional data, where only relative abundances are available, are common in microbiome and other high-throughput sequencing studies. Log ratios between groups of variables serve as key biomarkers in these settings. However, selecting…

Signaling proteins are an important topic in drug development due to the increased importance of finding fast, accurate and cheap methods to evaluate new molecular targets involved in specific diseases. The complexity of the protein…