相关论文: Interactive Chemical Reactivity Exploration
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
Increasing scale is a dominant trend in today's multimedia collections, which especially impacts interactive applications. To facilitate interactive exploration of large multimedia collections, new approaches are needed that are capable of…
The search for pathways that optimize the formation of a particular target molecule in a reaction network is a key problem in many settings, including reactor systems. Chemical reaction networks are mathematically well represented as…
As the realization of a fully operational quantum computer remains distant, quantum simulation, whereby one quantum system is engineered to simulate another, becomes a key goal of great practical importance. Here we report on a variational…
In many scientific fields, there is an interest in understanding the way in which complex chemical networks evolve. The chemical networks which researchers focus upon, have become increasingly complex and this has motivated the development…
The discovery and design of new materials are paramount in the development of green technologies. High entropy oxides represent one such group that has only been tentatively explored, mainly due to the inherent problem of navigating vast…
The evaluation of interactive machine learning systems remains a difficult task. These systems learn from and adapt to the human, but at the same time, the human receives feedback and adapts to the system. Getting a clear understanding of…
Local interactions among biomolecules, and the role played by their environment, have gained increasing attention in modelling biochemical reactions. By defining the automaton of molecular perceptions, we explore an agent-based…
We present ReAct!, an interactive tool for high-level reasoning for cognitive robotic applications. ReAct! enables robotic researchers to describe robots' actions and change in dynamic domains, without having to know about the syntactic and…
The development of AI-assisted chemical synthesis tools requires comprehensive datasets covering diverse reaction types, yet current high-throughput experimental (HTE) approaches are expensive and limited in scope. Chemical literature…
Experimental approaches have been applied to address questions in understanding three-dimensional chromatin organisation and function. As datasets increase in size and complexity, it becomes a challenge to reach a mechanistic interpretation…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
Searches for new physics by experimental collaborations represent a significant investment in time and resources. Often these searches are sensitive to a broader class of models than they were originally designed to test. We aim to extend…
Scientific research involves mathematical modelling in the context of an interactive balance between theory, experiment and computation. However, computational methods and tools are still far from being appropriately integrated in the high…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
Interactive visualization can support fluid exploration but is often limited to predetermined tasks. Scripting can support a vast range of queries but may be more cumbersome for free-form exploration. Embedding interactive visualization in…
Uranium-based materials are valuable assets in the energy, medical, and military industries. However, understanding their sensitivity to hydrogen embrittlement is particularly challenging due to the toxicity of uranium and computationally…
The realization of a scalable quantum information processor has emerged over the past decade as one of the central challenges at the interface of fundamental science and engineering. Much progress has been made towards this goal. Indeed,…
This study investigates the thermal properties of the repulsive Fermi-Hubbard model with chemical potential using variational quantum algorithms, crucial in comprehending particle behaviour within lattices at high temperatures in condensed…
This preprint presents a web app (essentially a web page-based program) with which two or more users (peers) can view and handle 3D molecular structures in a concurrent, interactive way through their web browsers. This means they can share…