相关论文: A Multiphilic Descriptor for Chemical Reactivity a…
Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations limits the scope of the results that one will obtain, because…
This study investigates the application of an artificial neural network to predict the complex dielectric properties of granular catalysts commonly used in microwave reaction chemistry. The study utilizes finite element electromagnetic…
Control of molecular orientation is emerging as crucial for the characterization of the stereodynamics of kinetics processes beyond structural stereochemistry. The special role played in chiral discrimination phenomena has been particularly…
Metallic glasses have attracted considerable interest in recent years due to their unique combination of superb properties and processability. Predicting bulk metallic glass formers from known parameters remains a challenge and the search…
While heterophily has been widely studied in node-level tasks, its impact on graph-level tasks remains unclear. We present the first analysis of heterophily in graph-level learning, combining theoretical insights with empirical validation.…
Under mass-action kinetics, biochemical reaction networks give rise to polynomial autonomous dynamical systems whose parameters are often difficult to estimate. We deal in this paper with the problem of identifying the kinetic parameters of…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
We formally characterize a set of causality-based properties of metabolic networks. This set of properties aims at making precise several notions on the production of metabolites, which are familiar in the biologists' terminology. From a…
Machine Learning Interatomic Potentials (MLIP) are a novel in silico approach for molecular property prediction, creating an alternative to disrupt the accuracy/speed trade-off of empirical force fields and density functional theory (DFT).…
The sensitivity of elastic breakup to the interior of the projectile wave function is analyzed. Breakup calculations of loosely bound nuclei (8B and 11Be) are performed with two different descriptions of the projectile. The descriptions…
Recommender systems have made significant strides in various industries, primarily driven by extensive efforts to enhance recommendation accuracy. However, this pursuit of accuracy has inadvertently given rise to echo chamber/filter bubble…
The interaction potential between supported floating bilayers has been determined by grazing incidence specular and off-specular scattering using synchrotron radiation. Our measurements demonstrate that floating bilayers are significantly…
Interpretability is a topic that has been in the spotlight for the past few years. Most existing interpretability techniques produce interpretations in the form of rules or feature importance. These interpretations, while informative, may…
Sensitivity analysis is an effective tool for systematically identifying specific perturbations in parameters that have significant effects on the behavior of a given biosystem, at the scale investigated. In this work, using a…
Binary multirelations can model alternating nondeterminism, for instance, in games or nondeterministically evolving systems interacting with an environment. Such systems can show partial or total functional behaviour at both levels of…
In the computational prediction of chemical compound properties, molecular descriptors and fingerprints encoded to low dimensional vectors are used. The selection of proper molecular descriptors and fingerprints is both important and…
The ($p,pd$) reaction is expected to be a powerful tool for probing three-nucleon forces (3NFs) in nuclear medium since it can be essentially regarded as the $p$-$d$ elastic scattering inside nuclei. One of the important points in the…
A possible route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal and nanometer spatial resolution is to employ recolliding electrons as `probes'. The recollision process in molecules is, however,…
Recently, origins of non-deterministic behavior and free will in living systems obtain growing interest (see, e.g. Maye A, Hsieh C, Sugihara G, Brembs B (2007) Order in Spontaneous Behavior. PLoS ONE 2(5): e443.…
Replicability is central to scientific progress, and the partial conjunction (PC) hypothesis testing framework provides an objective tool to quantify it across disciplines. Existing PC methods assume independent studies. Yet many modern…