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We explore different ways to simplify the evaluation of the smooth overlap of atomic positions (SOAP) many-body atomic descriptor [Bart\'{o}k et al., Phys. Rev. B 87, 184115 (2013)]. Our aim is to improve the computational efficiency of…
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…
Classical Decision Theory provides a normative framework for representing and reasoning about complex preferences. Straightforward application of this theory to automate decision making is difficult due to high elicitation cost. In response…
We present the first results of a comprehensive microscopic approach to describe nucleus-nucleus elastic collisions by means of an optical potential derived at first order in multiple-scattering theory and computed by folding the projectile…
Cells need to reliably sense external ligand concentrations to achieve various biological functions such as chemotaxis or signaling. The molecular recognition of ligands by surface receptors is degenerate in many systems leading to…
Solubility and interfacial energy are two fundamental parameters underlying the competitive nucleation of polymorphs. However, solubility measurement of metastable phases comes with a risk of solventmediated transformations which can render…
Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…
Switch-like responses arising from bistability have been linked to cell signaling processes and memory. Revealing the shape and properties of the set of parameters that lead to bistability is necessary to understand the underlying…
In human conversations, ellipsis and coreference are commonly occurring linguistic phenomena. Although these phenomena are a mean of making human-machine conversations more fluent and natural, only few dialogue corpora contain explicit…
Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Lattice kinetic Monte Carlo simulations have become a vital tool for predictive quality atomistic understanding of complex surface chemical reaction kinetics over a wide range of reaction conditions. In order to expand their practical value…
Most existing unbiased learning-to-rank (ULTR) approaches are based on the user examination hypothesis, which assumes that users will click a result only if it is both relevant and observed (typically modeled by position). However, in…
Metastable polymorphs often result from the interplay between thermodynamics and kinetics. Despite advances in predictive synthesis for solution-based techniques, there remains a lack of methods to design solid-state reactions targeting…
This paper illustrates our submission method to the fourth Affective Behavior Analysis in-the-Wild (ABAW) Competition. The method is used for the Multi-Task Learning Challenge. Instead of using only face information, we employ full…
Identifying the handedness of chiral molecules is of fundamental importance in chemistry, biology, pharmacy, and medicine. Nanophotonic structures allow us to control light at the nanoscale and offer powerful tools for chiral sensing,…
We present a theory for rigorous quantum scattering calculations of probabilities for chemical reactions of atoms with diatomic molecules in the presence of an external electric field. The approach is based on the fully uncoupled basis set…
Algorithmic bias often arises as a result of differential subgroup validity, in which predictive relationships vary across groups. For example, in toxic language detection, comments targeting different demographic groups can vary markedly…
Alloy nanocatalysts have found broad applications ranging from fuel cells to catalytic converters and hydrogenation reactions. Despite extensive studies, identifying the active sites of nanocatalysts remains a major challenge due to the…
Searching for potential active compounds in large databases is a necessary step to reduce time and costs in modern drug discovery pipelines. Such virtual screening methods seek to provide predictions that allow the search space to be…