Related papers: Improved Initialization of Optimal Path Calculatio…
Conditional image generation enhances text-to-image synthesis with structural, spatial, or stylistic priors, but current methods face challenges in handling conflicts between sources. These include 1) input-level conflicts, where the…
The initial collision geometry, including the reaction plane, is crucial for interpreting collective phenomena in relativistic heavy-ion collisions, yet it remains experimentally inaccessible through conventional measurements. Recent…
In recent years, Denoising Diffusion Probabilistic Models (DDPMs) have demonstrated exceptional performance in various 2D generative tasks. Following this success, DDPMs have been extended to 3D shape generation, surpassing previous…
In this work, we present a transition-state optimization protocol based on the Mode-Tracking algorithm [J. Chem. Phys. 118 (2003) 1634]. By calculating only the eigenvector of interest instead of diagonalizing the full Hessian matrix and…
Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are specified, such as the climbing image nudged elastic band (CI-NEB), identify…
This paper addresses the problem of planning time-optimal trajectories for multiple cooperative agents along specified paths through a static road network. Vehicle interactions at intersections create non-trivial decisions, with complex…
To obtain high-quality positron emission tomography (PET) scans while reducing radiation exposure to the human body, various approaches have been proposed to reconstruct standard-dose PET (SPET) images from low-dose PET (LPET) images. One…
Finding representative reaction pathways is necessary for understanding mechanisms of molecular processes, but is considered to be extremely challenging. We propose a new method to construct reaction paths based on mean first-passage times.…
A genetic algorithm procedure is demonstrated that refines the selection of interpolation points of the discrete empirical interpolation method (DEIM) when used for constructing reduced order models for time dependent and/or parametrized…
In [13], an Inexact variant of Stochastic Dual Dynamic Programming (SDDP) called ISDDP was introduced which uses approximate (instead of exact with SDDP) primal dual solutions of the problems solved in the forward and backward passes of the…
To build the connectomics map of the brain, we developed a new algorithm that can automatically refine the Membrane Detection Probability Maps (MDPM) generated to perform automatic segmentation of electron microscopy (EM) images. To achieve…
Diffusion Probabilistic Models (DPMs) have demonstrated exceptional capability of generating high-quality and diverse images, but their practical application is hindered by the intensive computational cost during inference. The DPM…
We explore different ways to simplify the evaluation of the smooth overlap of atomic positions (SOAP) many-body atomic descriptor [Bart\'{o}k et al., Phys. Rev. B 87, 184115 (2013)]. Our aim is to improve the computational efficiency of…
Integer linear programming (ILP) is an elegant approach to solve linear optimization problems, naturally described using integer decision variables. Within the context of physics-inspired machine learning applied to chemistry, we…
Path optimization methods have been widely used and highly successful for the analysis of chemical reactions. Yet, they can fail to capture intrinsically multidimensional features of potential energy surfaces (PES). We introduce the nudged…
Optimal Transport (OT) theory investigates the cost-minimizing transport map that moves a source distribution to a target distribution. Recently, several approaches have emerged for learning the optimal transport map for a given cost…
Computing saddle points with a prescribed Morse index on potential energy surfaces is crucial for characterizing transition states for nosie-induced rare transition events in physics and chemistry. Many numerical algorithms for this type of…
Accurate quantum mechanical treatment of molecular reactions remains a longstanding challenge, especially for reactions involving deep potential wells and long-lived intermediate complexes. Here, we introduce an interaction region…
Video Frame Interpolation synthesizes non-existent images between adjacent frames, with the aim of providing a smooth and consistent visual experience. Two approaches for solving this challenging task are optical flow based and kernel-based…
Linear programming (LP) is an extremely useful tool which has been successfully applied to solve various problems in a wide range of areas, including operations research, engineering, economics, or even more abstract mathematical areas such…