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Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
The emergence of Large Language Models (LLMs) has shifted language model evaluation toward reasoning and problem-solving tasks as measures of general intelligence. Small Language Models (SLMs) -- defined here as models under 10B parameters…
OpenLB is an object-oriented implementation of LBM. It is the first implementation of a generic platform for LBM programming, which is shared with the open source community (GPLv2). Since the first release in 2007, the code has been…
This paper presents the Customer Experience (CX) Simulator, a novel framework designed to assess the effects of untested web-marketing campaigns through user behavior simulations. The proposed framework leverages large language models…
Due in part to their discontinuous and discrete default encodings for numbers, Large Language Models (LLMs) have not yet been commonly used to process numerically-dense scientific datasets. Rendering datasets as text, however, could help…
By simply composing prompts, developers can prototype novel generative applications with Large Language Models (LLMs). To refine prototypes into products, however, developers must iteratively revise prompts by evaluating outputs to diagnose…
In this paper, we discuss the available approches of the new governance structures of standardization, in order to propose new hypothesis on the way computer sciences languages are dealt with. We consider the example of the XML language and…
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 describe software and a language for quasibiological computations. Its theoretical basis is a unified theory of complex (adaptive) systems where all laws are regularities of relations between things or agents, and dynamics is made from…
TextFormats is a software system for efficient and user-friendly creation of text format specifications, accessible from multiple programming languages (C/C++, Python, Nim) and the Unix command line. To work with a format, a specification…
Although diffusion language models (DLMs) are evolving quickly, many recent models converge on a set of shared components. These components, however, are distributed across ad-hoc research codebases or lack transparent implementations,…
Argumentative LLMs (ArgLLMs) are an existing approach leveraging Large Language Models (LLMs) and computational argumentation for decision-making, with the aim of making the resulting decisions faithfully explainable to and contestable by…
Analytical processing on XML repositories is usually enabled by designing complex data transformations that shred the documents into a common data warehousing schema. This can be very time-consuming and costly, especially if the underlying…
SMLP: Symbolic Machine Learning Prover an open source tool for exploration and optimization of systems represented by machine learning models. SMLP uses symbolic reasoning for ML model exploration and optimization under verification and…
Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…
This work develops a new open source API and software package called \textit{SymPhas} for simulations of phase-field, phase-field crystal and reaction-diffusion models, supporting up to three dimensions and an arbitrary number of fields.…
Here practical aspects of conducting research via computer simulations are discussed. The following issues are addressed: software engineering, object-oriented software development, programming style, macros, make files, scripts, libraries,…
We present xDGDL, an approach towards a concise but comprehensive Datagrid description language. Our framework is based on the portable XML language and allows to store syntactical and semantical information together with arbitrary files.…
The exploration and understanding of Executable and Linkable Format (ELF) objects underpin various critical activities in computer systems, from debugging to reverse engineering. Traditional UNIX tooling like readelf, nm, and objdump have…
Inferring causal relations in timeseries data with delayed effects is a fundamental challenge, especially when the underlying system exhibits complex dynamics that cannot be captured by simple functional mappings. Traditional approaches…