相关论文: A perturbative solution to metadynamics ordinary d…
Engineering molecular systems that exhibit complex behavior requires the design of kinetic barriers. For example, an effective catalytic pathway must have a large barrier when the catalyst is absent. While programming such energy barriers…
Exploring the free-energy landscape along reaction coordinates or system parameters $\lambda$ is central to many studies of high-dimensional model systems in physics, e.g. large molecules or spin glasses. In simulations this usually…
Scalable and generalizable physics-aware deep learning has long been considered a significant challenge with various applications across diverse domains ranging from robotics to molecular dynamics. Central to almost all physical systems are…
We present a simple yet powerful framework for solving inverse problems by leveraging automatic differentiation. Our method is broadly applicable whenever a smooth cost function can be defined near the true solution, and a numerical…
We introduce a unified probabilistic framework for solving sequential decision making problems ranging from Bayesian optimisation to contextual bandits and reinforcement learning. This is accomplished by a probabilistic model-based approach…
A three-dimensional model of the far turbulent wake behind a self-propelled body in a passively stratified medium is considered. The model is reduced to a system of ordinary differential equations by a similarity reduction and the…
Complex biological processes are usually experimented along time among a collection of individuals. Longitudinal data are then available and the statistical challenge is to better understand the underlying biological mechanisms. The…
For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such kind of problems, we develop a general solution…
We introduce multistate metadynamics for automatic exploration of conical intersection seams between adiabatic Born-Oppenheimer potential energy surfaces in molecular systems. By choosing the energy gap between the electronic states as a…
Normal molecular dynamics simulations are usually unable to simulate chemical reactions due to the low probability of forming the transition state. Therefore, enhanced sampling methods are implemented to accelerate the occurrence of…
Model Predictive Control (MPC) has proven to be a powerful tool for the control of systems with constraints. Nonetheless, in many applications, a major challenge arises, that is finding the optimal solution within a single sampling instant…
This paper presents a mechanically bistable mechanism of the compressed pre-curved beam. A governing equation is proposed which can be used to predict and explain the bistability of the compressed pre-curved beam. FE simulations and…
\textit{Reasoning} may be viewed as an algorithm $P$ that makes a choice of an action $a^* \in \mathcal{A}$, aiming to optimize some outcome. However, executing $P$ itself bears costs (time, energy, limited capacity, etc.) and needs to be…
Understanding the impact of extractant functionalization in solvent extraction is essential to guide the development of better separations processes. Traditionally, computational extractant design uses electronic structure calculations to…
Metasurfaces are arrays of subwavelength meta-atoms that shape waves in a compact and planar form factor. Analysis and design of metasurfaces require methods for modeling their interactions with waves. Conventional modeling techniques…
We consider the problem of simultaneous control and parameter estimation when the model is available only as a differentiable physics simulator. We propose a receding-horizon control framework in which a model predictive control (MPC)…
Properly modeling and predicting the scattering response of a metasurface is a particularly challenging task. This has been shown to be especially difficult if the metasurface supports both local and nonlocal interactions, in the form of…
Model Predictive Control (MPC) in building energy management requires transient thermal models balancing thermodynamic accuracy with computational efficiency. Standard spatial discretization triggers state-space inflation, paralyzing…
We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub \textit{metashooting}. Combining transition path sampling molecular dynamics and metadynamics, this scheme allows for both a…
Differential equations are a ubiquitous tool to study dynamics, ranging from physical systems to complex systems, where a large number of agents interact through a graph with non-trivial topological features. Data-driven approximations of…