Related papers: A Multiphilic Descriptor for Chemical Reactivity a…
Multi-agent systems have emerged as a powerful paradigm for automating scientific discovery. To differentiate agent behavior in the multi-agent system, current frameworks typically assign generic role-based personas such as ''reviewer'' or…
Descriptors are physically-inspired schemes for representing atomistic systems that play a central role in the construction of models of potential energy surfaces. Although physical intuition can be flexibly encoded into descriptor schemes,…
Multivalent particles have the ability to form multiple bonds to a substrate. Hence, a multivalent interaction can be strong, even if the individual bonds are weak. However, much more interestingly, multivalency greatly increases the…
We apply to the nucleon-nucleus inelastic process a fully coherent microscopic multiple scattering approach. Our study addresses the complexities inherent in characterizing inelastic scattering events, offering a comprehensive theoretical…
We introduce a mixed-integer linear programming (MILP) framework capable of determining whether a chemical reaction network possesses the property of being endotactic or strongly endotactic. The network property of being strongly endotactic…
Drug-drug interactions (DDIs) are a major cause of preventable hospitalizations and deaths. Predicting the occurrence of DDIs helps drug safety professionals allocate investigative resources and take appropriate regulatory action promptly.…
Aqueous solubility (AS) is a key physiochemical property that plays a crucial role in drug discovery and material design. We report a novel unified approach to predict and infer chemical compounds with the desired AS based on simple…
The goal of this paper is to gather and develop some necessary and sufficient criteria for injectivity and multistationarity in vector fields associated with a chemical reaction network under a variety of more or less general assumptions on…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
Multivalent binding employs multiple simultaneous supramolecular interactions, increasing avidity and selectivity compared with monovalent binding. While equilibrium aspects of multivalency are well characterized, non-equilibrium behavior…
We perform a comprehensive Weinberg eigenvalue analysis of a representative set of modern nucleon-nucleon interactions derived within chiral effective field theory. Our set contains local, semilocal, and nonlocal potentials, developed by…
Understanding how electronic structure determines the reactivity of solid surface, is a central topic of modern surface science. This is mostly commonly done through some intermediate quantity termed descriptor. However, such descriptors…
Most computer vision application rely on algorithms finding local correspondences between different images. These algorithms detect and compare stable local invariant descriptors centered at scale-invariant keypoints. Because of the…
Microscopic optical potentials have been successful in describing nucleon-nucleus and nucleus-nucleus scattering. Some essential ingredients of the framework, however, have not been examined in detail. Applicability of the microscopic…
This work proposes the combination of multiscale transform with fractal descriptors employed in the classification of gray-level texture images. We apply the space-scale transform (derivative + Gaussian filter) over the Bouligand-Minkowski…
Image classification models have achieved satisfactory performance on many datasets, sometimes even better than human. However, The model attention is unclear since the lack of interpretability. This paper investigates the fidelity and…
The mechanistic underpinnings of asymmetric catalysis at atomic levels provide shortcuts for developing the potential value of chiral catalysts beyond the current state-of-the-art. In the enantioselective redox transformations, the present…
The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which mimics chemical reasoning and formalises reaction prediction as…
We formally define an elegant multi-paradigm unification of Functional Reactive Programming, Actor Systems, and Object-Oriented Programming. This enables an intuitive form of declarative programming, harvesting the power of concurrency…
Polynomial dynamical systems are widely used to model and study real phenomena. In biochemistry, they are the preferred choice for modelling the concentration of chemical species in reaction networks with mass-action kinetics. These systems…