相关论文: QComp: A QSAR-Based Data Completion Framework for …

Progress towards quantum utility in chemistry requires not only algorithmic advances, but also the identification of chemically meaningful problems whose electronic structure fundamentally challenges classical methods. Here, we introduce a…

Physics-based battery modelling has emerged to accelerate battery materials discovery and performance assessment. Its success, however, is still hindered by difficulties in aligning models to experimental data. Bayesian approaches are a…

The analysis of formal models that include quantitative aspects such as timing or probabilistic choices is performed by quantitative verification tools. Broad and mature tool support is available for computing basic properties such as…

Standard quantum inference converts quantum data into classical outputs. We study an alternative inference setting in which the desired output is quantum, preserving coherence. Such settings include quantum purity amplification (QPA),…

Quantum machine learning seeks to leverage quantum computers to improve upon classical machine learning algorithms. Currently, robust uncertainty quantification methods remain underdeveloped in the quantum domain, despite the critical need…

Applications, ranging from tracking molecular motion within cells to analyzing complex animal foraging behavior, require algorithms for associating a collection of spot-like particles in one image with particles contained in another image.…

Execution of quantum network applications requires a software stack for nodes. Recently, the first designs and demonstrations have been proposed for such software stacks, including QNodeOS and its extension, Qoala. The latter enables…

Research around AI for Science has seen significant success since the rise of deep learning models over the past decade, even with longstanding challenges such as protein structure prediction. However, this fast development inevitably made…

Graphical structure learning is an effective way to assess and visualize cross-biomarker dependencies in biomedical settings. Standard approaches to estimating graphs rely on conditional independence tests that may not be sensitive to…

Causal discovery can be a powerful tool for investigating causality when a system can be observed but is inaccessible to experiments in practice. Despite this, it is rarely used in any scientific or medical fields. One of the major hurdles…

For a theoretical understanding of the reactivity of complex chemical systems, relative energies of stationary points on potential energy hypersurfaces need to be calculated to high accuracy. Due to the large number of intermediates present…

Longitudinal biomedical studies play a vital role in tracking disease progression, treatment response, and the emergence of resistance mechanisms, particularly in complex disorders such as cancer and neurodegenerative diseases. However, the…

Neural networks (NNs) are currently changing the computational paradigm on how to combine data with mathematical laws in physics and engineering in a profound way, tackling challenging inverse and ill-posed problems not solvable with…

Learning on small data is a challenge frequently encountered in many real-world applications. In this work we study how effective quantum ensemble models are when trained on small data problems in healthcare and life sciences. We…

Integrating deep learning and causal discovery has encouraged us to spot that learning causal structures and representations in dialogue and video is full of challenges. We defined These data forms as "Indefinite Data", characterized by…

Quantum computing is finding promising applications in optimization, machine learning and physics, leading to the development of various models for representing quantum information. Because these representations are often studied in…

Bayesian experimental design is a technique that allows to efficiently select measurements to characterize a physical system by maximizing the expected information gain. Recent developments in deep neural networks and normalizing flows…

Drug discovery remains a slow and expensive process that involves many steps, from detecting the target structure to obtaining approval from the Food and Drug Administration (FDA), and is often riddled with safety concerns. Accurate…

This paper establishes fundamental results for statistical inference of diagnostic classification models (DCM). The results are developed at a high level of generality, applicable to essentially all diagnostic classification models. In…

The nexus of quantum computing and machine learning - quantum machine learning - offers the potential for significant advancements in chemistry. This review specifically explores the potential of quantum neural networks on gate-based…