Related papers: ASKCOS: an open source software suite for synthesi…
We introduce SciWING, an open-source software toolkit which provides access to pre-trained models for scientific document processing tasks, inclusive of citation string parsing and logical structure recovery. SciWING enables researchers to…
Predictive modelling and supervised learning are central to modern data science. With predictions from an ever-expanding number of supervised black-box strategies - e.g., kernel methods, random forests, deep learning aka neural networks -…
Creation of the information systems and tools for scientific research and development support has always been one of the central directions of the development of computer science. The main features of the modern evolution of scientific…
Finding optimal configurations for Stream Processing Systems (SPS) is a challenging problem due to the large number of parameters that can influence their performance and the lack of analytical models to anticipate the effect of a change.…
Open source software is becoming crucial in the design and testing of quantum algorithms. Many of the tools are backed by major commercial vendors with the goal to make it easier to develop quantum software: this mirrors how well-funded…
This paper proposes a new methodology for early validation of high-level requirements on cyber-physical systems with the aim of improving their quality and, thus, lowering chances of specification errors propagating into later stages of…
Retrosynthesis is essential for designing synthetic pathways for complex molecules and can be revolutionized by AI to automate and accelerate chemical synthesis planning for drug discovery and materials science. Here, we propose a…
Inverse design has emerged as a transformative approach for photonic device optimization, enabling the exploration of high-dimensional, non-intuitive design spaces to create ultra-compact devices and advance photonic integrated circuits…
Quantum resources are increasingly integrated into high-performance computing (HPC) and cloud environments, but quantum high-performance computing (QHPC) software stacks remain isolated, often proprietary, full-stack solutions lacking…
The main target of retrosynthesis is to recursively decompose desired molecules into available building blocks. Existing template-based retrosynthesis methods follow a template selection stereotype and suffer from limited training…
The increasing demand for programmers has led to a surge in participants in programming courses, making it increasingly challenging for instructors to assess student code manually. As a result, automated programming assessment systems…
The design and development of effective drug formulations is a critical process in pharmaceutical research, particularly for small molecule active pharmaceutical ingredients. This paper introduces a novel agentic preformulation pathway…
Machine learning has rapidly advanced the design and discovery of new materials with targeted applications in various systems. First-principles calculations and other computer experiments have been integrated into material design pipelines…
The research activity outlined in this PhD thesis is devoted to define a general approach, a concrete architecture and a prototype Process Management System (PMS) for the automated adaptation of dynamic processes at run-time, on the basis…
This tool paper presents Caos: a methodology and a programming framework for computer-aided design of structural operational semantics for formal models. This framework includes a set of Scala libraries and a workflow to produce visual and…
Engineering system design -- whether mechatronic, control, or embedded -- often proceeds in an ad hoc manner, with requirements left implicit and traceability from intent to parameters largely absent. Existing specification-driven and…
Simflowny is an open platform which automatically generates efficient parallel code of scientific dynamical models for different simulation frameworks. Here we present major upgrades on this software to support simultaneously a quite…
The current landscape of scientific research is widely based on modeling and simulation, typically with complexity in the simulation's flow of execution and parameterization properties. Execution flows are not necessarily straightforward…
Software as a Service (SaaS) pricing models, encompassing features, usage limits, plans, and add-ons, have grown exponentially in complexity, evolving from offering tens to thousands of configuration options. This rapid expansion poses…
To reuse one or several existing systems in order to develop a complex system is a common practice in software engineering. This approach can be justified by the fact that it is often difficult for a single Information System (IS) to…