相关论文: Refit to numerically problematic UMIST reaction ra…
Chemical reaction prediction remains a fundamental challenge in organic chemistry, where existing machine learning models face two critical limitations: sensitivity to input permutations (molecule/atom orderings) and inadequate modeling of…
Predictions of astrochemical models depend strongly on the reaction rate coefficients used in the simulations. We reviewed a number of key reactions for the chemistry of nitrogen-bearing species in the dense interstellar medium and proposed…
In this paper, we propose a new method to identify biochemical reaction networks (i.e. both reactions and kinetic parameters) from heterogeneous datasets. Such datasets can contain (a) data from several replicates of an experiment performed…
A method for integrating the chemical equations associated with nuclear combustion at high temperature is presented and extensively checked. Following the idea of E. M\"uller, the feedback between nuclear rates and temperature was taken…
Developing a thermodynamic theory of computation is a challenging task at the interface of non-equilibrium thermodynamics and computer science. In particular, this task requires dealing with difficulties such as stochastic halting times,…
This paper introduces U-relations, a succinct and purely relational representation system for uncertain databases. U-relations support attribute-level uncertainty using vertical partitioning. If we consider positive relational algebra…
Statistical estimation of the prediction uncertainty of physical models is typically hindered by the inadequacy of these models due to various approximations they are built upon. The prediction errors due to model inadequacy can be handled…
Motivation: The design of enzymes is as challenging as it is consequential for making chemical synthesis in medical and industrial applications more efficient, cost-effective and environmentally friendly. While several aspects of this…
We survey the current situation regarding chemical modelling of the synthesis of molecules in the interstellar medium. The present state of knowledge concerning the rate coefficients and their uncertainties for the major gas-phase processes…
The competition between evolution time, interaction strength, and temperature challenges our understanding of many-body quantum systems out-of-equilibrium. Here we consider a benchmark system, the Hubbard dimer, which allows us to explore…
The development of new manufacturing techniques such as 3D printing have enabled the creation of previously infeasible chemical reactor designs. Systematically optimizing the highly parameterized geometries involved in these new classes of…
Adapting large language models (LLMs) trained on broad organic chemistry to smaller, domain-specific reaction datasets is a key challenge in chemical and pharmaceutical R&D. Effective specialisation requires learning new reaction knowledge…
We review the basic definitions of the direct microscopic formalism (DMF) and the corresponding model code TRANSNU, to describe pre-equilibrium nuclear systems, as elements of the grand canonical ensemble. We analyze its inconsistencies,…
The zero-temperature and finite-temperature thermodynamics of two-component Fermi gases with finite-range attractive interaction suffer from fermion sign problem, which seems like an insurmountable problem in exact numerical simulations. In…
Reaction-diffusion (Turing) systems are fundamental to the formation of spatial patterns in nature and engineering. These systems are governed by a set of non-linear partial differential equations containing parameters that determine the…
Multi-view clustering faces critical challenges in automatically discovering patterns across heterogeneous data while managing high-dimensional features and eliminating irrelevant information. Traditional approaches suffer from manual…
The development of mechanistic models of biological systems is a central part of Systems Biology. One major task in developing these models is the inference of the correct model parameters. Due to the size of most realistic models and their…
Understanding many processes, e.g. fusion experiments, planetary interiors and dwarf stars, depends strongly on microscopic physics modeling of warm dense matter (WDM) and hot dense plasma. This complex state of matter consists of a…
In modern databases, the practice of data normalization continues to be important in improving data integrity, minimizing redundancies, and eliminating anomalies. However, since its inception and consequent improvements, there have been no…
The problem of the calculation of equilibrium thermodynamic properties and the establishment of statistical-thermodynamically-consistent finite bound-state partition functions in nonideal multi-component plasma systems is revised within the…