相关论文: Understanding the Structure of QM7b and QM9 Quantu…

In the course of the last decades entropic uncertainty relations have attracted much attention not only due to their fundamental role as manifestation of non-classicality of quantum mechanics, but also as major tools for applications of…

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…

Despite the rapid and significant advancements in deep learning for Quantitative Structure-Activity Relationship (QSAR) models, the challenge of learning robust molecular representations that effectively generalize in real-world scenarios…

Entanglement underpins quantum information processing and computing, yet its experimental quantification in complex, many-body condensed matter systems remains a considerable challenge. Here, we reveal a highly entangled electronic phase…

Modern information processing relies on the axiom that high-dimensional data lie near low-dimensional geometric structures. This paper revisits the problem of data-driven learning of these geometric structures and puts forth two new…

Data-driven methods based on machine learning have the potential to accelerate computational analysis of atomic structures. In this context, reliable uncertainty estimates are important for assessing confidence in predictions and enabling…

Recent advancements in quantum computing (QC) and machine learning (ML) have fueled significant research efforts aimed at integrating these two transformative technologies. Quantum machine learning (QML), an emerging interdisciplinary…

Quantum Machine Learning (QML) models of molecular HOMO-LUMO-gaps often struggle to achieve satisfying data-efficiency as measured by decreasing prediction errors for increasing training set sizes. Partitioning training sets of organic…

Despite its fundamental importance and widespread use for assessing reaction success in organic chemistry, deducing chemical structures from nuclear magnetic resonance (NMR) measurements has remained largely manual and time consuming. To…

The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential energy surface across a wide range of chemical structures and compositions…

Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…

In many machine learning tasks, a common approach for dealing with large-scale data is to build a small summary, {\em e.g.,} coreset, that can efficiently represent the original input. However, real-world datasets usually contain outliers…

We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…

Quantum Machine Learning (QML) models are aimed at learning from data encoded in quantum states. Recently, it has been shown that models with little to no inductive biases (i.e., with no assumptions about the problem embedded in the model)…

We introduce Qlustering, a quantum-inspired algorithm for unsupervised learning that leverages network-based quantum transport to perform data clustering. In contrast to traditional distance-based methods, Qlustering treats the steady-state…

In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy…

Three versions of the quark-meson coupling (QMC) model are applied to describe properties of nuclear matter and finite nuclei. The models differ in the treatment of the bag constant and in terms of nonlinear scalar self-interactions. As a…

A new realist interpretation of quantum mechanics is introduced. Quantum systems are shown to have two kinds of properties: the usual ones described by values of quantum observables, which are called extrinsic, and those that can be…

Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text, and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum…

Rational design of compounds with specific properties requires conceptual understanding and fast evaluation of molecular properties throughout chemical compound space (CCS) -- the huge set of all potentially stable molecules. Recent…