Related papers: ASKCOS: an open source software suite for synthesi…
In silico tools are important for generating novel hypotheses and exploring alternatives in de novo metabolic pathway design. However, while many computational frameworks have been proposed for retrobiosynthesis, few successful examples of…
In this paper, we present version 2.0 of cashocs. Our software automates the solution of PDE constrained optimization problems for shape optimization and optimal control. Since its inception, many new features and useful tools have been…
Answer Set Planning refers to the use of Answer Set Programming (ASP) to compute plans, i.e., solutions to planning problems, that transform a given state of the world to another state. The development of efficient and scalable answer set…
Chemical synthesis remains a critical bottleneck in the discovery and manufacture of functional small molecules. AI-based synthesis planning models could be a potential remedy to find effective syntheses, and have made progress in recent…
Planning is an essential topic in the realm of automated driving. Besides planning algorithms that are widely covered in the literature, planning requires different software tools for its development, validation, and execution. This paper…
Quantum optimal control includes the family of pulse-shaping algorithms that aim to unlock the full potential of a variety of quantum technologies. Our Quantum Optimal Control Suite (QuOCS) unites experimental focus and model-based…
Retrosynthesis is the task of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found. Consequently, the goal is to provide a valid synthesis route for a…
The Institute for Solid State Physics (ISSP) at The University of Tokyo has been carrying out a software development project named ``the Project for Advancement of Software Usability in Materials Science (PASUMS)". Since the launch of…
We present an attention-based Transformer model for automatic retrosynthesis route planning. Our approach starts from reactants prediction of single-step organic reactions for given products, followed by Monte Carlo tree search-based…
The goal of the DARPA Automated Rapid Certification Of Software (ARCOS) program is to "automate the evaluation of software assurance evidence to enable certifiers to determine rapidly that system risk is acceptable." As part of this…
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation,…
This paper presents ARCS (Autoregressive Circuit Synthesis), a system for amortized analog circuit generation. ARCS produces complete, SPICE-simulatable designs (topology and component values) in milliseconds rather than the minutes…
Software engineering increasingly involves making high-stakes decisions under uncertainty, using signals from code, field data, and socio-technical processes. Recent AI-driven support (e.g., anomaly detection, predictive analytics, AIOps,…
Research waste in biomedical science is driven by redundant studies, incomplete reporting, and the limited scalability of traditional evidence synthesis workflows. We present an AI co-scientist for scalable and transparent knowledge…
Small to medium-scale data science experiments often rely on research software developed ad-hoc by individual scientists or small teams. Often there is no time to make the research software fast, reusable, and open access. The consequence…
Autoscaling is a technology that automatically scales resources for applications without human intervention to ensure runtime Quality of Service (QoS) while reducing costs. However, user-facing cloud applications serve dynamic workloads…
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculations on individual structures as well as on simple relations…
In this paper, we propose a software tool, called AMYTISS, implemented in C++/OpenCL, for designing correct-by-construction controllers for large-scale discrete-time stochastic systems. This tool is employed to (i) build finite Markov…
The selection of a balanced active space is a critical step in multi-reference quantum chemistry calculations, particularly for systems with strong electron correlation. Likewise, active space selection is a key to unlock the potential of…
Leadership computing facilities around the world support cutting-edge scientific research across a broad spectrum of disciplines including understanding climate change, combating opioid addiction, or simulating the decay of a neutron. While…