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Traditional dose selection for oncology registration trials typically employs a one- or two-step single maximum tolerated dose (MTD) approach. However, this approach may not be appropriate for molecularly targeted therapy that tends to have…

The optimal design seeks the best possible solution(s) for a mechanical structure, device, or system, satisfying a series of requirements and leading to the best performance. In this work, optimized nozzle shapes have been designed for a…

This study proposed a closed loop image aided optimization (CLIAO) method to improve the quality of deposition during the cold spray process. Some recent research shows that the quality of deposition measured by flattening ratio of the…

Molecular optimization, which aims to discover improved molecules from a vast chemical search space, is a critical step in chemical development. Various artificial intelligence technologies have demonstrated high effectiveness and…

We introduce a simple and efficient algorithm for diffusion in smoothed particle hydrodynamics (SPH) simulations and apply it to the problem of chemical mixing. Based on the concept of turbulent diffusion, we link the diffusivity of a…

An industrial scheme, to simulate the two compressible phase flow in porous media, consists in a finite volume method together with a phase-by-phase upstream scheme. The implicit finite volume scheme satisfies industrial constraints of…

The characterization of nanostructued materials under reactive environments is challenging due to the complexity of the structural motifs involved and their chemical transformations. Global optimization approaches allow predicting stable…

Compact, stable, and versatile laser-driven ion sources hold great promise for applications ranging from medicine to materials science and fundamental physics. While single-shot sources have demonstrated favorable beam properties, including…

Molecular optimization is a key challenge in drug discovery and material science domain, involving the design of molecules with desired properties. Existing methods focus predominantly on single-property optimization, necessitating…

This study proposes a new automated strategy for designing and optimizing three-dimensional interplanetary low-thrust (LT) trajectories. The method formulates the design as a hybrid optimal control problem and solves it using a two-step…

We introduce Parametric Density Path Optimization (PDPO), a novel method for computing action-minimizing paths between probability densities. The core idea is to represent the target probability path as the pushforward of a reference…

Moment-based distributionally robust optimization (DRO) provides an optimization framework to integrate statistical information with traditional optimization approaches. Under this framework, one assumes that the underlying joint…

Optimal control theory is usually formulated as an indirect method requiring the solution of a two-point boundary value problem. Practically, the solution is obtained by iterative forward and backward propagation of quantum wavepackets.…

Plastic injection molding remains essential to modern manufacturing. However, optimizing process parameters to balance product quality and profitability under dynamic environmental and economic conditions remains a persistent challenge.…

The full optimization of the design and operation of instruments whose functioning relies on the interaction of radiation with matter is a super-human task, given the large dimensionality of the space of possible choices for geometry,…

Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via…

A 'dual-field' strategy is often used for tumors with highly complex shapes and/or with large volumes exceeding available field-size in both passive and scanning irradiations with ion beams. Range and setup uncertainties can cause hot and…

The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…

A method for the optimisation and advanced studies of a laser-plasma electron injector is presented, based on a truncated ionisation injection scheme for high quality beam production. The SMILEI code is used with laser envelope…

This paper considers an optimization problem for a dynamical system whose evolution depends on a collection of binary decision variables. We develop scalable approximation algorithms with provable suboptimality bounds to provide…