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We develop a novel method of replica-exchange molecular dynamics (REMD) simulation, mass-scaling REMD (MSREMD) method, which improves trajectory accuracy at high temperatures, and thereby contributes to numerical stability. In addition, the…
During a crossover via a switching mechanism from one 2-body potential to another as might be applied in modeling (chemical) reactions in the vicinity of bond formation, energy violations would occur due to finite step size which determines…
Hybrid locomotion, which combines multiple modalities of locomotion within a single robot, enables robots to carry out complex tasks in diverse environments. This paper presents a novel method for planning multi-modal locomotion…
The ability to engineer optimized protein variants has transformative potential for biotechnology and medicine. Prior sequence-based optimization methods struggle with the high-dimensional complexities due to the epistasis effect and the…
Strategies to improve the predicting performance of Message-Passing Neural-Networks for molecular property predictions can be achieved by simplifying how the message is passed and by using descriptors that capture multiple aspects of…
This work aims at optimizing injection networks, which consist in adding a set of long-range links (called bypass links) in mobile multi-hop ad hoc networks so as to improve connectivity and overcome network partitioning. To this end, we…
Enforcing safety while preventing overly conservative behaviors is essential for autonomous vehicles to achieve high task performance. In this paper, we propose a barrier-enhanced parallel homotopic trajectory optimization (BPHTO) approach…
Communication protocols for mobile ad hoc networks (MANETs) follow either an Optimum Routing Approach (ORA) or the Least Overhead Routing Approach (LORA): With ORA, protocols tend to determine and use the optimal communication structure at…
In this paper, we introduce a novel approach to multi-modal optimization by enhancing the recently developed kinetic-based optimization (KBO) method with genetic dynamics (GKBO). The proposed method targets objective functions with multiple…
Planning smooth and energy-efficient motions for wheeled mobile robots is a central task for applications ranging from autonomous driving to service and intralogistic robotics. Over the past decades, a wide variety of motion planners, steer…
In recent years, the discovery of complex dynamic systems in various fields through data-driven methods has attracted widespread attention. This method has played the role of data and has become an advantageous tool for us to study complex…
Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first principles electronic structure techniques, such simulations can be carried out in a practical manner using…
Following the calculation of optimal energy transfer in thermal environment in our first paper (Wu et al., New J. Phys., 2010, 12, 105012), full quantum dynamics and leading-order `classical' hopping kinetics are compared in the seven-site…
In real life, mostly problems are dynamic. Many algorithms have been proposed to handle the static problems, but these algorithms do not handle or poorly handle the dynamic environment problems. Although, many algorithms have been proposed…
This paper presents a topology optimization framework for structural problems subjected to transient loading. The mechanical model assumes a linear elastic isotropic material, infinitesimal strains, and a dynamic response. The optimization…
Ad hoc networks are wireless mobile networks that can operate without infrastructure and without centralized network management. Traditional techniques of routing are not well adapted. Indeed, their lack of reactivity with respect to the…
We consider the optimization of a dynamical system by switching at discrete time points between abstract evolution equations composed by nonlinearly perturbed strongly continuous semigroups, nonlinear state reset maps at mode transition…
In this work, we describe various improved implementations of the mapping approach to surface hopping (MASH) for simulating nonadiabatic dynamics. These include time-reversible and piecewise-continuous integrators, which is only formally…
Multi-robot control in cluttered environments is a challenging problem that involves complex physical constraints, including robot-robot collisions, robot-obstacle collisions, and unreachable motions. Successful planning in such settings…
Collisions are common in many dynamical systems with real applications. They can be formulated as hybrid dynamical systems with discontinuities automatically triggered when states transverse certain manifolds. We present an algorithm for…