相关论文: Learning Molecular Chirality via Chiral Determinan…

Metric learning for classification has been intensively studied over the last decade. The idea is to learn a metric space induced from a normed vector space on which data from different classes are well separated. Different measures of the…

Large optical chirality in the vicinity of achiral high index dielectric nanostructures has been recently demonstrated as useful means of enhancing molecular circular dichroism. We theoretically study the spatial dependence of optical…

Enantiodetection is an important and challenging task across natural science. Nowadays, some chiroptical methods of enantiodetection based on decoherence-free cyclic three-level models of chiral molecules can reach the ultimate limit of the…

A key property of neural networks (both biological and artificial) is how they learn to represent and manipulate input information in order to solve a task. Different types of representations may be suited to different types of tasks,…

Chiral molecules interact and react differently with other chiral objects, depending on their handedness. Therefore, it is essential to understand and ultimately control the evolution of molecular chirality during chemical reactions.…

Chirality, a pervasive phenomenon in nature, is widely studied across diverse fields including the origins of life, chemical catalysis, drug discovery, and physical optoelectronics. The investigations of natural chiral materials have been…

Chiral spectroscopy is a powerful technique that enables to identify the chirality of matter through optical means. So far, experiments to check the chirality of matter or nanostructures have been carried out using free-space propagating…

This paper presents a first-principle and global perspective of electromagnetic chirality. It follows for this purpose a bottom-up construction, from the description of chiral particles or metaparticles (microscopic scale), through the…

Monocular depth estimation (MDE) has witnessed remarkable progress driven by Convolutional Neural Networks and transformer-based architectures. However, these approaches typically treat the problem as a generic image-to-image regression on…

We propose several approaches for solving differential equations (DEs) with quantum kernel methods. We compose quantum models as weighted sums of kernel functions, where variables are encoded using feature maps and model derivatives are…

We present a novel kernel-based machine learning algorithm for identifying the low-dimensional geometry of the effective dynamics of high-dimensional multiscale stochastic systems. Recently, the authors developed a mathematical framework…

Embedding molecular symmetries into machine-learning models is key for efficient learning of chemico-physical scalar properties, but little evidence on how to extend the same strategy to tensorial quantities exists. Here we formulate a…

Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing model-centric…

Causal models provide rich descriptions of complex systems as sets of mechanisms by which each variable is influenced by its direct causes. They support reasoning about manipulating parts of the system and thus hold promise for addressing…

Machine learning approaches for solving partial differential equations require learning mappings between function spaces. While convolutional or graph neural networks are constrained to discretized functions, neural operators present a…

Deep kernel learning provides an elegant and principled framework for combining the structural properties of deep learning algorithms with the flexibility of kernel methods. By means of a deep neural network, we learn a parametrized kernel…

In many active matter systems, particle trajectories have a well-defined handedness or chirality. Whether such chiral activity can introduce stereoselective interactions between particles is not known. Here we developed a strategy to tune…

Conventional machine learning systems that operate on natural images assume the presence of attributes within the images that lead to some decision. However, decisions in medical domain are a resultant of attributes within medical…

This research aims to detect the physical characteristics of corn kernels and analyze images using a deep learning model. The data analysis based on the CRISP-DM framework which consists of six steps, business understanding, data…

Chirality manifests across multiple scales, yielding unique phenomena that break mirror symmetry. In chiral materials, unexpectedly large spin-filtering or photogalvanic effects have been observed even in materials composed of light…