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The structure of nanoclusters is complex to describe due to their noncrystallinity, even though bonding and packing constraints limit the local atomic arrangements to only a few types. A computational scheme is presented to extract…
Quantum repeaters hold the promise to prevent the photon losses in communication channels. Most recently, the serious efforts have been applied to achieve scalable distribution of entanglement over long distances. However, the probabilistic…
Coded computing is a distributed paradigm that uses coding theory to introduce \textit{redundancy} and overcome bottlenecks in large-scale systems. In the same vein, randomized numerical linear algebra employs probabilistic methods to…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
A scheme for addressing individual atoms in one- or two-dimensional optical lattices loaded with one atom per site is proposed. The scheme is based on position-dependent atomic population transfer induced by several standing-wave driving…
Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the…
A recent expansion of cold and ultracold molecule applications has led to renewed focus on molecular species preparation under ultrahigh vacuum conditions. Meanwhile, molecular beams have been used to study gas phase chemical reactions for…
Modeling plasmas in terms of atoms or ions is theoretically appealing for several reasons. When it is relevant, the notion of atom or ion in a plasma provides us with an interpretation scheme of the plasma's internal functioning. From the…
Direct air capture (DAC) of carbon dioxide is a promising method for mitigating climate change. Solid sorbents, such as metal-organic frameworks, are currently being tested for DAC application. However, their potential for deployment at…
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals…
Neutral atom quantum computing's great scaling potential has resulted in it emerging as a popular modality in recent years. For state preparation, atoms are loaded stochastically and have to be detected and rearranged at runtime to create a…
What is a systematic way to efficiently apply a wide spectrum of advanced ML programs to industrial scale problems, using Big Models (up to 100s of billions of parameters) on Big Data (up to terabytes or petabytes)? Modern parallelization…
Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we present a new scheme formulated in terms of a global…
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,…
With the prospect of automating a number of chemical tasks with high fidelity, chemical language processing models are emerging at a rapid speed. Here, we present a cloud-based real-time platform that allows users to virtually screen…
Atomic multicast is a communication primitive used in dependable systems to ensure consistent ordering of messages delivered to a set of replica groups. This primitive enables critical services to integrate replication and sharding (i.e.,…
Molecule generation is central to a variety of applications. Current attention has been paid to approaching the generation task as subgraph prediction and assembling. Nevertheless, these methods usually rely on hand-crafted or external…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
The population protocol model describes collections of distributed agents that interact in pairs to solve a common task. We consider a dynamic variant of this prominent model, where we assume that an adversary may change the population size…