Related papers: React-OT: Optimal Transport for Generating Transit…
The discovery of transition pathways to unravel distinct reaction mechanisms and, in general, rare events that occur in molecular systems is still a challenge. Recent advances have focused on analyzing the transition path ensemble using the…
The time-fractional optimal transport (OT) and mean-field planning (MFP) models are developed to describe the anomalous transport of the agents in a heterogeneous environment such that their densities are transported from the initial…
Since its beginnings, fission theory has asumed that low-energy induced fission takes place through transition-state channels at the barrier tops. Neverthess, up to now there is no microscopic theory applicable to those conditions. We…
Reinforcement Learning (RL) algorithms have achieved remarkable performance in decision making and control tasks due to their ability to reason about long-term, cumulative reward using trial and error. However, during RL training, applying…
Simulated tempering (ST) has attracted a great deal of attention in the last years, due to its capability to allow systems with complex dynamics to escape from regions separated by large entropic barriers. However its performance is…
Flow-matching models have recently emerged as a powerful framework for continuous generative modeling, including 3D point cloud synthesis. However, their deployment is limited by the need for multiple sequential sampling steps at inference…
Reaction barriers are a crucial ingredient for first principles based computational retro-synthesis efforts as well as for comprehensive reactivity assessments throughout chemical compound space. While extensive databases of experimental…
Mobile robots frequently navigate on roadmaps, i.e., graphs where edges represent safe motions, in applications such as healthcare, hospitality, and warehouse automation. Often the environment is quasi-static, i.e., it is sufficient to…
Standard models of ion channel voltage gating require substantial movement of one transmembrane segment, S4, of the voltage sensing domain. Evidence comes from the accessibility to external methanethiosulfonate (MTS) reagents of the…
By the adoption of a quaternion orientational order parameter to describe solidification, the topological origins of the thermal transport properties of crystalline and non-crystalline solid states are considered herein. Global…
Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this question, we propose an approach based on a…
It is demonstrated that the transition temperature (Tc) of high-Tc superconductors is determined by their layered crystal structure, bond lengths, valency properties of the ions, and Coulomb coupling between electronic bands in adjacent,…
Thermal radiative transfer (TRT) presents significant computational challenges due to the stiff, nonlinear coupling between radiation and material energy, particularly in multigroup, high-fidelity transport models. In this work, we develop…
While sophisticated numerical methods for studying equilibrium states have well advanced, quantitative predictions of kinetic behaviour remain challenging. We introduce a reactant-to-barrier (R2B) machine learning model that rapidly and…
Reliable and efficient trajectory optimization methods are a fundamental need for autonomous dynamical systems, effectively enabling applications including rocket landing, hypersonic reentry, spacecraft rendezvous, and docking. Within such…
Stochastic chemical reaction networks (SRNs) in cellular systems are commonly modeled as continuous-time Markov chains (CTMCs) describing the dynamics of molecular copy numbers. The exact evaluation of transient copy number statistics is,…
We introduce RapFlow-TTS, a rapid and high-fidelity TTS acoustic model that leverages velocity consistency constraints in flow matching (FM) training. Although ordinary differential equation (ODE)-based TTS generation achieves…
Semiclassical instanton theory is a form of quantum transition-state theory which can be applied to computing thermal reaction rates for complex molecular systems including quantum tunneling effects. There have been a number of attempts to…
We study the Unbalanced Optimal Transport (UOT) between two measures of possibly different masses with at most $n$ components, where the marginal constraints of standard Optimal Transport (OT) are relaxed via Kullback-Leibler divergence…
First principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, specially for heavy elements and/or…