相关论文: Interactive Chemical Reactivity Exploration
Although interactive learning puts the user into the loop, the learner remains mostly a black box for the user. Understanding the reasons behind queries and predictions is important when assessing how the learner works and, in turn, trust.…
The experimental evaluation of many quantum mechanical quantities requires the estimation of several directly measurable observables, such as local observables. Due to the necessity to repeat experiments on individual quantum systems in…
Quantum coherence and other non-classical features are widely discussed in chemical dynamics, yet it remains difficult to quantify when such resources are operationally relevant for a given process and observable. While quantum resource…
Motivated by far-reaching applications ranging from quantum simulations of complex processes in physics and chemistry to quantum information processing, a broad effort is currently underway to build large-scale programmable quantum systems.…
Our sense of touch is essential and permeates in interactions involving natural explorations and affective communications. For instance, we routinely judge the ripeness of fruit at the grocery store, caress the arm of a spouse to offer…
Conference and social events provides an opportunity for people to interact and develop formal contacts with various groups of individuals. In this paper, we propose an efficient interaction mechanism in a pervasive computing environment…
We propose a numerical methodology for the numerical simulation of distinct, interacting physical processes described by a combination of compressible, inert and reactive forms of the Euler equations, multiphase equations and elastoplastic…
There have been suggestions within the Information Retrieval (IR) community that quantum mechanics (QM) can be used to help formalise the foundations of IR. The invoked connection to QM is mathematical rather than physical. The proposed…
Mobile exploration is a longstanding challenge in robotics, yet current methods primarily focus on active perception instead of active interaction, limiting the robot's ability to interact with and fully explore its environment. Existing…
Understanding frictional phenomena is a fascinating fundamental problem with huge potential impact on energy saving. Such an understanding requires monitoring what happens at the sliding buried interface, which is almost inaccessible by…
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate adsorbate from substrate, these methods can achieve a…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
In this work, we present an application of Locally Interpretable Machine-Agnostic Explanations to 2-D chemical structures. Using this framework we are able to provide a structural interpretation for an existing black-box model for…
The problem is to evaluate the behavior of an object when primary sources of information about the object become unavailable, so that any information must be obtained from the intelligent use of available secondary sources. This evaluative…
Quantum algorithms have the potential to revolutionize our understanding of open quantum systems in chemistry. In this work, we demonstrate that a repeated interaction model, which could serve as the foundation for a digital quantum…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
One suggestion for determining the properties of QCD at finite temperatures and densities is to carry out lattice simulations with an imaginary chemical potential whereby no sign problem arises, and to convert the results to real physical…
The desire and ability to seek new information strategically are fundamental to human learning but often overlooked in current language agent evaluation. We analyze a popular web shopping task designed to test language agents' ability to…
Several visualization schemes have been developed for imaging materials at the atomic level through atom probe tomography. The main shortcoming of these tools is their inability to parallel process data using multi-core computing units to…
Information exploration tasks are inherently complex, ill-structured, and involve sequences of actions usually spread over many sessions. When exploring a dataset, users tend to experiment higher degrees of uncertainty, mostly raised by…