相关论文: First Principles Study of Intein Reaction Mechanis…

This thesis embarks on a comprehensive exploration of formal computational models that underlie typed programming languages. We focus on programming calculi, both functional (sequential) and concurrent, as they provide a compelling rigorous…

We report an ab-initio simulation of liquid Indium in a wide range of pressures and temperatures. We calculate equation of state, thermal expansion and compressibility coefficients. The structure of the system is analyzed by radial…

One of the greatest research challenges of this century is to understand the neural basis for how behavior emerges in brain-body-environment systems. To this end, research has flourished along several directions but have predominantly…

Machine learning techniques are now routinely encountered in research laboratories across the globe. Impressive progress has been made through ML and AI techniques with regards to large data set processing. This progress has increased the…

Reaction systems are discrete dynamical systems inspired by bio-chemical processes, whose dynamical behaviour is expressed by set-theoretic operations on finite sets. Reaction systems thus provide a description of bio-chemical phenomena…

Volume II of two. This document could be of interest to anyone who wants to have a comprehensive inside information about the research in nuclear physics from its early beginnings to later years. It describes highlights of my research work…

In this doctoral thesis we provide one of the first theoretical expositions on a quantum effect known as entanglement in time. It can be viewed as an interdependence of quantum systems across time, which is stronger than could ever exist…

We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment…

Biological networks provide insight into the complex organization of biological processes in a cell at the system level. They are an effective tool for understanding the comprehensive map of functional interactions, finding the functional…

PhD thesis dealing with various aspects of multipartite entanglement, such as entanglement measures, absolutely maximally entangled states, bell inequalities, entanglement spectrum and quantum frustration. Also some quantum algorithms run…

Reaction and retrosynthesis prediction are fundamental tasks in computational chemistry that have recently garnered attention from both the machine learning and drug discovery communities. Various deep learning approaches have been proposed…

First-principle simulations are at the heart of the high-energy physics research program. They link the vast data output of multi-purpose detectors with fundamental theory predictions and interpretation. This review illustrates a wide range…

Concurrent systems identify systems, either software, hardware or even biological systems, that are characterized by sets of independent actions that can be executed in any order or simultaneously. Computer scientists resort to a causal…

We review the theory of martingales as applied to stochastic thermodynamics and stochastic processes in physics more generally.

Analyzing synthesis pathways for target molecules in a chemical reaction network annotated with information on the kinetics of individual reactions is an area of active study. This work presents a computational methodology for searching for…

We discuss historical attempts to formulate a physical hypothesis from which Turing's thesis may be derived, and also discuss some related attempts to establish the computability of mathematical models in physics. We show that these…

The rise of foundation models -- large, pretrained machine learning models that can be finetuned to a variety of tasks -- has revolutionized the fields of natural language processing and computer vision. In high-energy physics, the question…

This is a very short review of neutrino-nucleus interactions and their influence on the analysis of long-baseline experiments.

In this thesis I present a short review of ideas in quantum information theory. The first chapter contains introductory material, sketching the central ideas of probability and information theory. Quantum mechanics is presented at the level…

The process of multicomponent condensation is considered. The theory taking into account several channels of nucleation is constructed. The analytical approximate description of the whole condensation process is given. The specific…