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Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only…
Industrial Control Systems (ICSs) are complex interconnected systems used to manage process control within industrial environments, such as chemical processing plants and water treatment facilities. As the modern industrial environment…
Strategic project planning and dynamic control are essential to ensure that complex projects are both prepared and executed best-fit-for-common-purpose, guided by three interrelated strategies: (1) Agreeing First, (2) Acting Feasibly, and…
The Machine Assisted Generation, Comparison, and Calibration (MAGCC) framework provides machine assistance and automation of recurrent crucial steps and processes in the development, implementation, testing, and use of scientific simulation…
Simulation is a foundational tool for the analysis and testing of cyber-physical systems (CPS), underpinning activities such as algorithm development, runtime monitoring, and system verification. As CPS grow in complexity and scale,…
Modern manufacturing under High-Mix-Low-Volume requirements increasingly relies on flexible and adaptive matrix production systems, which depend on interconnected heterogeneous devices and rapid task reconfiguration. To address these needs,…
The assessment of source code in university education is a central and important task for lecturers of programming courses. In doing so, educators are confronted with growing numbers of students having increasingly diverse prerequisites, a…
Microscopy, in particular scanning probe and electron microscopy, has been pivotal in improving our understanding of structure-function relationships at the nanoscale and is by now ubiquitous in most research characterization labs and…
Synthesizing controllers for large, complex, and distributed systems is a challenging task. Numerous proposed methods exist in the literature, but it is difficult for practitioners to apply them -- most proposed synthesis methods lack…
The main goal of the Artap project is to provide an extensive infrastructure for robust design optimization, where usually many different numerical solvers have to be used together and the impact of the manufacturing uncertainties have to…
A flexible treatment for gas- and aerosol-phase chemical processes has been developed for models of diverse scale, from box models up to global models. At the core of this novel framework is an "abstracted aerosol representation" that…
Quantum Computing is a new paradigm that enables several advances which are impossible using classical technology. With the rise of quantum computers, the software is also invited to change so that it can better fit this new computation…
We present an open-source, performant, pure-python molecular dynamics (MD) suite for non-ideal plasmas. The code, Sarkas, aims to accelerate the research process by providing an MD code but also pre- and post-processing tools. Sarkas offers…
Phosphorylation site prediction based on kinase-substrate interaction plays a vital role in understanding cellular signaling pathways and disease mechanisms. Computational methods for this task can be categorized into kinase-family-focused…
Retrosynthesis prediction is fundamental to drug discovery and chemical synthesis, requiring the identification of reactants that can produce a target molecule. Current template-free methods struggle to capture the structural invariance…
Adaptive Computing is an application-agnostic outer loop framework to strategically deploy simulations and experiments to guide decision making for scale-up analysis. Resources are allocated over successive batches, which makes the…
As open source software (OSS) becomes increasingly mature and popular, there are significant challenges with properly accounting for usability concerns for the diverse end users. Participatory design, where multiple stakeholders collaborate…
Decision-making is a process of choosing among alternative courses of action for solving complicated problems where multi-criteria objectives are involved. The past few years have witnessed a growing recognition of Soft Computing (SC)…
Many human interactions, such as political debates, are carried out in group settings, where there are arbitrarily many participants, each with different views and agendas. To explore such complex social settings, we present SAUCE: a…
Autoscaling system can reconfigure cloud-based services and applications, through various configurations of cloud software and provisions of hardware resources, to adapt to the changing environment at runtime. Such a behavior offers the…