相关论文: React-OT: Optimal Transport for Generating Transit…

Transferring linguistic knowledge from a pretrained language model (PLM) to acoustic feature learning has proven effective in enhancing end-to-end automatic speech recognition (E2E-ASR). However, aligning representations between linguistic…

Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…

Aim: We present an improved database of temperature dependent rate coefficients for rotational state-to-state transitions in H$_{2}$O + H$_{2}$O collisions. The database includes 231 transitions between the lower $para$- and 210 transitions…

The framework of transition state theory (TST) provides a powerful way for analyzing the dynamics of physical and chemical reactions. While TST has already been successfully used to obtain reaction rates for systems with a single…

Various theoretical methods address transport effects in quantum dots beyond single-electron tunneling while accounting for the strong interactions in such systems. In this paper we report a detailed comparison between three prominent…

We present in this paper the main structural features and enthalpy details for the energy profiles of the title reactions, both for the exothermic (forward) path to NH$_{3}$ formation and for the endothermic (reverse) reaction to…

The first passage time (FPT) is a generic measure that quantifies when a random quantity reaches a specific state. We consider the FTP distribution in nonlinear stochastic biochemical networks, where obtaining exact solutions of the…

Optimal transport (OT) has recently been shown as a promising criterion for unsupervised restoration when no explicit prior model is available. Despite its theoretical appeal, OT still significantly falls short of supervised methods on…

Optimal transport (OT) is a framework that can be used to guide the optimal allocation of a limited amount of resources. The classical OT paradigm does not consider malicious attacks in its formulation and thus the designed transport plan…

Over the last several years, there has been significant progress in developing neural solvers for the Schr\"odinger Bridge (SB) problem and applying them to generative modelling. This new research field is justifiably fruitful as it is…

We present a new method that enables the identification and analysis of both transition and metastable conformational states from atomistic or coarse-grained molecular dynamics (MD) trajectories. Our algorithm is presented and studied by…

Combining first-principles calculations with a technique for many-body problems, we investigate properties of the transition metal oxide ${\rm Sr_{2}VO_{4}}$ from the microscopic point of view. By using the local density approximation…

Optimal transport (OT) is a versatile framework for comparing probability measures, with many applications to statistics, machine learning, and applied mathematics. However, OT distances suffer from computational and statistical scalability…

Optimal Transport (OT) based distances are powerful tools for machine learning to compare probability measures and manipulate them using OT maps. In this field, a setting of interest is semi-discrete OT, where the source measure $\mu$ is…

For predicting the kinetics of nucleic acid reactions, continuous-time Markov chains (CTMCs) are widely used. The rate of a reaction can be obtained through the mean first passage time (MFPT) of its CTMC. However, a typical issue in CTMCs…

Beyond the dielectric continuum description initiated by Marcus theory, the nowadays standard theoretical approach to study electron transfer (ET) reactions in solution or at interfaces is to use classical force field or ab initio Molecular…

Reaction rates of chemical reactions under nonequilibrium conditions can be determined through the construction of the normally hyperbolic invariant manifold (NHIM) [and moving dividing surface (DS)] associated with the transition state…

The switching of transmission lines can significantly improve the economic and operational efficiency of power systems. The Direct-Current Optimal Transmission Switching (DC-OTS) problem provides a formal framework for minimizing power…

Recently, Neural Topic Models (NTMs) inspired by variational autoencoders have obtained increasingly research interest due to their promising results on text analysis. However, it is usually hard for existing NTMs to achieve good document…

Transition metal (TM) oxides play an increasingly important role in technology today including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic…