Related papers: XtalOpt Version 14: Variable-Composition Crystal S…

X-ray crystallography (XC) is an experimental technique used to determine three-dimensional crystalline structures. The acquired data in XC, called diffraction patterns, is the Fourier magnitudes of the unknown crystalline structure. To…

Optunity is a free software package dedicated to hyperparameter optimization. It contains various types of solvers, ranging from undirected methods to direct search, particle swarm and evolutionary optimization. The design focuses on ease…

Multi-objective optimization aims at finding trade-off solutions to conflicting objectives. These constitute the Pareto optimal set. In the context of expensive-to-evaluate functions, it is impossible and often non-informative to look for…

This paper introduces a novel optimization method for differential neural architecture search, based on the theory of prediction with expert advice. Its optimization criterion is well fitted for an architecture-selection, i.e., it minimizes…

Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…

Machine learning-based inverse materials discovery has attracted enormous attention recently due to its flexibility in dealing with black box models. Yet, many metaheuristic algorithms are not as widely applied to materials discovery…

Evolutionary multi-objective algorithms have successfully been used in the context of Pareto optimization where a given constraint is relaxed into an additional objective. In this paper, we explore the use of 3-objective formulations for…

Vision-Language Pre-training (VLP) models like CLIP have achieved remarkable success in computer vision and particularly demonstrated superior robustness to distribution shifts of 2D images. However, their robustness under 3D viewpoint…

In future energy systems characterized by significant shares of fluctuating renewable energy sources, there is a need for a fundamental change in electricity consumption. The energy system requires the ability to adapt to the intermittent…

This paper studies visual search using structured queries. The structure is in the form of a 2D composition that encodes the position and the category of the objects. The transformation of the position and the category of the objects leads…

In this paper, a tunneling method is developed for nonlinear multiobjective optimization problems using some ideas of the single objective tunneling method. The proposed method does not require any a priori chosen parameters or ordering…

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…

Incremental graph search algorithms such as D* Lite reuse previous, and perhaps partial, searches to expedite subsequent path planning tasks. In this article, we are interested in developing incremental graph search algorithms for path…

Objective: Radiation therapy treatment planning is a time-consuming, iterative process with potentially high inter-planner variability. Fully automated treatment planning processes could reduce a planner's active treatment planning time and…

In this paper, we study the construction of structural models for the description of substitutional defects in crystalline materials. Predicting and designing the atomic structures in such systems is highly challenging due to the…

Visually-situated text parsing (VsTP) has recently seen notable advancements, driven by the growing demand for automated document understanding and the emergence of large language models capable of processing document-based questions. While…

Utilitarian algorithm configuration is a general-purpose technique for automatically searching the parameter space of a given algorithm to optimize its performance, as measured by a given utility function, on a given set of inputs. Recently…

This paper develops a new continuous approach to a similarity between periodic lattices of ideal crystals. Quantifying a similarity between crystal structures is needed to substantially speed up the Crystal Structure Prediction, because the…

This paper introduces tvopt, a Python framework for prototyping and benchmarking time-varying (or online) optimization algorithms. The paper first describes the theoretical approach that informed the development of tvopt. Then it discusses…

Most approaches for designing self-assembled materials focus on the thermodynamic stability of a target structure or crystal polymorph. Yet in practice, the outcome of a self-assembly process is often controlled by kinetic pathways. Here we…