相关论文: Molecular recognition in a lattice model: An enume…

Among an infinite number of possible folds, nature has chosen only about 1000 distinct folds to form protein structures. Theoretical studies suggest that selected folds are intrinsically more designable than others; these selected folds are…

Molecular quantum magnets adsorbed on surfaces exhibit rich spin and orbital excitations that can be probed by scanning tunneling microscopy with inelastic electron tunneling spectroscopy (STM-IETS). However, the quantitative extraction of…

A model for the adsorption of a binary mixture on a one-dimensional infinite lattice with nearest neighbour cooperative effects is considered. The particles of the two species are both monomers but differ in the repulsive interaction…

While Large Language Models (LLMs) are increasingly deployed for table-related tasks, the internal mechanisms enabling them to process linearized two-dimensional structured tables remain opaque. In this work, we investigate the process of…

In this article we introduce theory and algorithms for learning discrete representations that take on a lattice that is embedded in an Euclidean space. Lattice representations possess an interesting combination of properties: a) they can be…

Single molecule force spectroscopy provide details of the underlying energy surfaces of proteins which are essential to the understanding of their unfolding process. Recently, it has been observed experimentally that by pulling proteins in…

Procuring expressive molecular representations underpins AI-driven molecule design and scientific discovery. The research mainly focuses on atom-level homogeneous molecular graphs, ignoring the rich information in subgraphs or motifs.…

Macroscopic properties of heterogeneous media are frequently modelled by regular lattice models, which are based on a relatively small basic cluster of lattice sites. Here, we extend one of such models to any cluster's size kxk. We also…

In view of the important role helix-sheet transitions play in protein aggregation, we introduce a simple model to study secondary structural transitions of helix-coil-sheet systems using a Potts model starting with an effective Hamiltonian.…

Lattice models are valuable tools to gain insight into the statistical physics of heteropolymers. We rigorously map the partition function of these models into a vacuum expectation value of a $\mathbb{Z}_2$ lattice gauge theory (LGT), with…

The ubiquitous role of the cyber-infrastructures, such as the WWW, provides myriad opportunities for machine learning and its broad spectrum of application domains taking advantage of digital communication. Pattern classification and…

The problem of model discriminability and parameter identifiability for dephasing two-level systems subject to Hamiltonian control is studied. Analytic solutions of the Bloch equations are used to derive explicit expressions for observables…

We propose masked particle modeling (MPM) as a self-supervised method for learning generic, transferable, and reusable representations on unordered sets of inputs for use in high energy physics (HEP) scientific data. This work provides a…

We consider a lattice model for amphiphiles in a solvent with molecules chemically similar to one part of the amphiphilic molecule. The dependence of the interaction potential on orientation of the amphiphilic molecules is taken into…

In this paper the percolation of monomers on a square lattice is studied as the particles interact with either repulsive or attractive energies. By means of a finite-size scaling analysis, the critical exponents and the scaling collapsing…

We discuss probabilistic neural networks with a fixed internal representation as models for machine understanding. Here understanding is intended as mapping data to an already existing representation which encodes an {\em a priori}…

Reduction of information entropy along with ever-increasing complexity are among the key signatures of living matter. Understanding the onset of such behavior in early prebiotic world is essential for solving the problem of origins of life.…

Solvent environments play a central role in determining molecular structure, energetics, reactivity, and interfacial phenomena. However, modeling solvation from first principles remains difficult due to the complex interplay of interactions…

In the standard approach to lattice proteins the models based on nearest neighbor interaction are used. In this kind of models it is difficult to explain the existence of secondary structures --- special preferred conformations of protein…

The specificity of molecular recognition is important to molecular self-organization. A prominent example is the biological cell where, within a highly crowded molecular environment, a myriad of different molecular receptor pairs recognize…