Related papers: Escorted Free Energy Simulations: Improving Conver…
According to the Jarzynski theorem, equilibrium free energy differences can be calculated from the statistics of work carried out during non-equilibrium transformations. Although exact, this approach can be plagued by large statistical…
Chance-constrained optimization has emerged as a promising framework for managing uncertainties in power systems. This work advances its application to the DC Optimal Power Flow (DC-OPF) model, developing a novel approach to uncertainty…
Transmission-constrained problems in power systems can be cast as polynomial optimization problems whose coefficients vary over time. We consider the complications therein and suggest several approaches. On the example of the…
Autonomous driving requires reasoning about interactions with surrounding traffic. A prevailing approach is large-scale imitation learning on expert driving datasets, aimed at generalizing across diverse real-world scenarios. For online…
Exact characterization of phase transitions requires sufficient configurational sampling, necessitating efficient and accurate potential energy surfaces. Molecular force fields with computational efficiency and physical interpretability are…
We present a strategy to construct guiding distribution functions (GDFs) based on variance minimization. Auxiliary dynamics via GDFs mitigates the exponential growth of variance as a function of bias in Monte Carlo estimators of large…
Rare events such as nucleation processes are of ubiquitous importance in real systems. The most popular method for nonequilibrium systems, forward flux sampling (FFS), samples rare events by using interfaces to partition the whole…
The optimal power flow (OPF) problem, which plays a central role in operating electrical networks is considered. The problem is nonconvex and is in fact NP hard. Therefore, designing efficient algorithms of practical relevance is crucial,…
We derive the optimal estimates of the free energies of an arbitrary number of thermodynamic states from nonequilibrium work measurements; the work data are collected from forward and reverse switching processes and obey a fluctuation…
We present a simulation protocol that allows for efficient sampling of the degrees of freedom of a solute in explicit solvent. The protocol involves using a non-equilibrium umbrella sampling method, in this case the recently developed…
The majority of data assimilation (DA) methods in the geosciences are based on Gaussian assumptions. While these assumptions facilitate efficient algorithms, they cause analysis biases and subsequent forecast degradations. Non-parametric,…
This paper proposes a data-driven approach for optimal power flow (OPF) based on the stacked extreme learning machine (SELM) framework. SELM has a fast training speed and does not require the time-consuming parameter tuning process compared…
This paper firstly show that a recent model (Tian et al., Transpn. Res. B 71, 138-157, 2015) is not able to well replicate the evolution concavity in traffic flow, i.e. the standard deviation of vehicles increases in a concave/linear way…
The promise of Rectified Flow rests on producing self-generated couplings whose trajectories are straight, or nearly so. In practice, trajectories generated by the base flow model can bend and intertwine, and the resulting coupling inherits…
This article presents a new phase-field formulation for non-equilibrium interface conditions in rapid phase transformations. With a particular way of defining concentration fields, the classical sharp and diffuse (thick) interface theories…
The high-energy tail of the distribution of solute-solvent interaction energies is poorly characterized for condensed systems, but this tail region is of principal interest in determining the excess free energy of the solute. We introduce…
This report details an approach to improve the accuracy and precision of free energy difference estimates using thermodynamic integration data (slope of the free energy with respect to the switching variable lambda) and its application to…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
In this thesis we examine methodologies for determining free energy differences (FEDs) of phases via Monte Carlo simulation. We identify and address three generic issues that arise in FED calculations; the choice of representation, the…
Partial client participation has been widely adopted in Federated Learning (FL) to reduce the communication burden efficiently. However, an inadequate client sampling scheme can lead to the selection of unrepresentative subsets, resulting…