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Large language models (LLMs) face significant challenges when processing complex rule systems, as they typically treat interdependent rules as unstructured textual data rather than as logically organized frameworks. This limitation results…
Declarative specifications have a vital role to play in developing safe and dependable software systems. Writing specifications correctly, however, remains particularly challenging. This paper presents a controlled experiment on using large…
We use an auxiliary-field Monte Carlo (AFMC) method to calculate thermodynamic properties (spin susceptibility and heat capacity) of ultra-small metallic grains in the presence of pairing correlations. This method allows us to study the…
Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical…
Dynamical equations describing physical systems at statistical equilibrium are commonly extended by mathematical tools called "thermostats". These tools are designed for sampling ensembles of statistical mechanics. We propose a dynamic…
We introduce \`A-la-carte Prompt Tuning (APT), a transformer-based scheme to tune prompts on distinct data so that they can be arbitrarily composed at inference time. The individual prompts can be trained in isolation, possibly on different…
It is often claimed, that from a quantum system of d levels, and entropy S and heat bath of temperature T one can draw kT(ln d -S) amount of work. However, the usual arguments based on Szilard engine are not fully rigorous. Here we prove…
Atomistic spin dynamics (ASD) is a standard tool to model the magnetization dynamics of a variety of materials. The fundamental dynamical model underlying ASD is entirely classical. In this paper, we present two approaches to effectively…
Recently, some of us developed a novel model glass-forming liquid with k extra interactions with pseudo neighbours to each liquid particle over and above the regular interactions with its neighbours. Analysis of the structure and dynamics…
In this work we propose a generalization of Winfree's abstract Tile Assembly Model (aTAM) in which tile types are assigned rigid shapes, or geometries, along each tile face. We examine the number of distinct tile types needed to assemble…
Transform Invariant Low-rank Textures (TILT) is a novel and powerful tool that can effectively rectify a rich class of low-rank textures in 3D scenes from 2D images despite significant deformation and corruption. The existing algorithm for…
Large Language Models (LLMs) are general-purpose tools with wide-ranging applications, including in materials science. In this work, we introduce aLLoyM, a fine-tuned LLM specifically trained on alloy compositions, temperatures, and their…
Early-stage specifications of safety-critical systems are typically expressed in natural language, making it difficult to derive formal properties suitable for verification and needed to guarantee safety. While recent Large Language Model…
This work describes extensions to existing level-set algorithms developed for application within the field of Atom Probe Tomography (APT). We present a new simulation tool for the simulation of 3D tomographic volumes, using advanced level…
In this study, the first-of-its-kind use of active learning (AL) framework in thermal spray is adapted to improve the prediction accuracy of the in-flight particle characteristics and uses Gaussian Process (GP) ML model as a surrogate that…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
We introduce the "selPT" perturbative approach, based on ab initio molecular dynamics (AIMD), for computing accurate finite-temperature properties by efficiently using correlated wave-function methods. We demonstrate the power of the method…
Thermodynamics (in concert with its sister discipline, statistical physics) can be regarded as a data reduction scheme based on partitioning a total system into a subsystem and a bath that weakly interact with each other. The ubiquity and…
The Witt construction describes a functor from the category of Rings to the category of characteristic 0 rings. It is uniquely determined by a few associativity constraints which do not depend on the types of the variables considered, in…
The advent of Large Language Models (LLMs) has created new opportunities for the automation of scientific research spanning both experimental processes and computational simulations. This study explores the feasibility of constructing an…