相关论文: A Comparative Study of QSPR Methods on a Unique Mu…

The increased affordability of whole genome sequencing has motivated its use for phenotypic studies. We address the problem of learning interpretable models for discrete phenotypes from whole genomes. We propose a general approach that…

Neuroscience employs diverse neuroimaging techniques, each offering distinct insights into brain activity, from electrophysiological recordings such as EEG, which have high temporal resolution, to hemodynamic modalities such as fMRI, which…

While RNA technologies hold immense therapeutic potential in a range of applications from vaccination to gene editing, the broad implementation of these technologies is hindered by the challenge of delivering these agents effectively. Lipid…

In most cases the ultrafast dynamics of resonantly excited molecules are considered, and almost always computed in the molecular frame, while experiments are carried out in the laboratory frame. Here we provide a formalism in terms of a lab…

In recent years, machine learning models have been increasingly applied to spectroscopic datasets for chemical and biomedical analysis. For their successful adoption, particularly in clinical and safety-critical settings, professionals and…

This study explores the application of large language models (LLMs) with callable tools in energy and power engineering domain, focusing on gas path analysis of gas turbines. We developed a dual-agent tool-calling process to integrate…

The development of materials science is undergoing a shift from empirical approaches to data-driven and algorithm-oriented research paradigm. The state-of-the-art platforms are confined to inorganic crystals, with limited chemical space,…

In this paper, we propose a learning approach for sparse code multiple access (SCMA) signal detection by using a deep neural network via unfolding the procedure of message passing algorithm (MPA). The MPA can be converted to a sparsely…

Rapid determination of molecular structures can greatly accelerate workflows across many chemical disciplines. However, elucidating structure using only one-dimensional (1D) NMR spectra, the most readily accessible data, remains an…

Machine learning (ML) methods provide advanced means for understanding inherent patterns within large and complex datasets. Here, we employ the principal component analysis (PCA) and the diffusion map (DM) techniques to evaluate the glass…

In drug discovery, in vitro and in vivo experiments reveal biochemical activities related to the efficacy and toxicity of compounds. The experimental data accumulate into massive, ever-evolving, and sparse datasets. Quantitative…

Molecular property prediction is crucial for drug discovery and materials science, yet existing approaches suffer from limited interpretability, poor cross-task generalization, and lack of chemical reasoning capabilities. Traditional…

Single-cell RNA-seq provides detailed molecular snapshots of individual cells but is notoriously noisy. Variability stems from biological differences and technical factors, such as amplification bias and limited RNA capture efficiency,…

Selective state-space models (SSMs) like Mamba overcome some of the shortcomings of Transformers, such as quadratic computational complexity with sequence length and large inference-time memory requirements from the key-value cache.…

Agentic systems for drug discovery have demonstrated autonomous synthesis planning, literature mining, and molecular design. We ask how well they generalize. Evaluating six frameworks against 15 task classes drawn from peptide therapeutics,…

Progress in both Machine Learning (ML) and Quantum Chemistry (QC) methods have resulted in high accuracy ML models for QC properties. Datasets such as MD17 and WS22 have been used to benchmark these models at some level of QC method, or…

Accurate microscopic medical image segmentation plays a crucial role in diagnosing various cancerous cells and identifying tumors. Driven by advancements in deep learning, convolutional neural networks (CNNs) and transformer-based models…

The modeling of bio-molecular system across molecular scales remains a central challenge in scientific research. Large language models (LLMs) are increasingly applied to bio-molecular discovery, yet systematic evaluation across multi-scale…

Plasma impedance probes (PIPs) are a type of RF probe that primarily measure electron density. This work introduces two advancements: a streamlined analytical model for interpreting PIP-monopole measurements and techniques for achieving…

Accurate prediction of molecular properties is crucial in drug discovery. Traditional methods often overlook that real-world molecules typically exhibit multiple property labels with complex correlations. To this end, we propose a novel…