相关论文: Interactive Chemical Reactivity Exploration
We develop a broadly-applicable computational method for the automatic exploration of the bimolecular multi-reaction mechanism. The current methodology mainly involves the high-energy Born-Oppenheimer molecular dynamics (BOMD) simulation…
The last decades have seen a burst of experimental platforms reaching the so-called strong-coupling regime, where quantum coherent effects dominate over incoherent processes such as dissipation and thermalization. This has allowed us to…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
A wide variety of reactions are reported to be dramatically accelerated in aqueous microdroplets, making them a promising platform for environmentally clean chemical synthesis. However to fully utilize the microdroplets for accelerating…
Symbolic Regression (SR) holds great potential for uncovering underlying mathematical and physical relationships from observed data. However, the vast combinatorial space of possible expressions poses significant challenges for both online…
Symbolic Regression (SR) holds great potential for uncovering underlying mathematical and physical relationships from observed data. However, the vast combinatorial space of possible expressions poses significant challenges for both online…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
Experimental platforms based on ultracold atomic gases have significantly advanced the quantum simulation of complex systems, yet the exploration of phenomena driven by long-range interactions remains a formidable challenge. Currently…
In this paper we describe a numerical algorithm for integrating the multicomponent, reacting, compressible Navier-Stokes equations, targeted for direct numerical simulation of combustion phenomena. The algorithm addresses two shortcomings…
Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…
Embodied agents operating in human spaces must be able to master how their environment works: what objects can the agent use, and how can it use them? We introduce a reinforcement learning approach for exploration for interaction, whereby…
Modeling open quantum systems -- quantum systems coupled to a bath -- is of value in condensed matter theory, cavity quantum electrodynamics, nanosciences and biophysics. The real-time simulation of open quantum systems was advanced…
In this paper, we propose a novel sequential data-driven method for dealing with equilibrium based chemical simulations, which can be seen as a specific machine learning approach called active learning. The underlying idea of our approach…
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…
Robotic manipulation stands as a largely unsolved problem despite significant advances in robotics and machine learning in the last decades. One of the central challenges of manipulation is partial observability, as the agent usually does…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
Students' curiosity often seems nearly nonexistent in a lecture setting; we discuss a variety of possible reasons for this, but it is the instructor who typically poses questions while only a few students, usually the better ones, respond.…
Chemical algorithms are statistical algorithms described and represented as chemical reaction networks. They are particularly attractive for traffic shaping and general control of network dynamics; they are analytically tractable, they…