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Optimization techniques are frequently applied in science and engineering research and development. Evolutionary algorithms, as a kind of general-purpose metaheuristic, have been shown to be very effective in solving a wide range of…
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have advanced the field of computational chemistry tremendously. However, they require the partitioning of a system into two different regions that are treated at different…
Chemical laboratory automation has long been constrained by rigid workflows and poor adaptability to the long-tail distribution of experimental tasks. While most automated platforms perform well on a narrow set of standardized procedures,…
Quantum coherence is a fundamental property of quantum systems, separating quantum from classical physics. Recently, there has been significant interest in the characterization of quantum coherence as a resource, investigating how coherence…
We show how to perform a quantum search for a classical object, specifically for a classical object which performs no coherent evolution on the quantum computer being used for the search. We do so by using interaction free measurement as a…
Quantum chemistry is a foundational enabling tool for the fields of chemistry, materials science, computational biology and others. Despite of its power, the practical application of quantum chemistry simulations remains in the hands of…
The Virtual Research Environment is an analysis platform developed at CERN serving the needs of scientific communities involved in European Projects. Its scope is to facilitate the development of end-to-end physics workflows, providing…
Investigating efficiently the data collected from a system's activity can help to detect malicious attempts and better understand the context behind past incident occurrences. Nowadays, several solutions can be used to monitor system…
Quantum technology is approaching a level of maturity, recently demonstrated in space-borne experiments and in-field measurements, which would allow for adoption by non-specialist users. Parallel advancements made in microprocessor-based…
Topological materials exhibit unique electronic structures that underpin both fundamental quantum phenomena and next-generation technologies, yet their discovery remains constrained by the high computational cost of first-principles…
There has been a long-standing quest to observe chemical reactions at low temperatures where reaction rates and pathways are governed by quantum mechanical effects. So far this field of Quantum Chemistry has been dominated by theory. The…
Color transparency is the proposal that under certain circumstances the strong interactions can be reduced in magnitude. We give a comprehensive review of the physics, which hinges on the interface of perturbative QCD with non--perturbative…
Existing learning analytics approaches, which often model learning processes as sequences of learner actions or homogeneous relationships, are limited in capturing the distributed, multi-faceted nature of interactions in contemporary…
Artificial intelligence is transforming molecular and materials science, but its growing computational and data demands raise critical sustainability challenges. In this Perspective, we examine resource considerations across the AI-driven…
While automated experiments and high-throughput methods are becoming more mainstream in the age of data, empowering individual researchers to capture, collate, and contextualize their data faster and more reproducibly still remains a…
Disentangling the mechanistic details of a chemical reaction pathway is a hard problem that often requires a considerable amount of chemical intuition and a component of luck. Experiments struggle in observing short-life metastable…
We present an autonomous exploration system for efficient coverage of unknown environments. First, a rapid environment preprocessing method is introduced to provide environmental information for subsequent exploration planning. Then, the…
Human-Object Interaction (HOI) detection is a challenging computer vision task that requires visual models to address the complex interactive relationship between humans and objects and predict HOI triplets. Despite the challenges posed by…
We propose a unified framework that allows for the full mechanistic reconstruction of chemical reaction networks (CRNs) from concentration data. The framework utilizes an integral formulation of the differential equations governing the…
The control of chemical reactions is a recurring theme in physics and chemistry. Traditionally, chemical reactions have been investigated by tuning thermodynamic parameters, such as temperature or pressure. More recently, physical methods…