相关论文: Interactive Chemical Reactivity Exploration

Catalytic carbon fixation to formic acid is important for studying the reduction of carbon footprint and the emergence of life. Can discrete quantum exhaustive search merged with other methods help reduce the carbon footprint? We suggest…

Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when…

The simulation of chemical reactions is an anticipated application of quantum computers. Using a Diels-Alder reaction as a test case, in this study we explore the potential applications of quantum algorithms and hardware in investigating…

Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and…

Robotic manipulation stands as a largely unsolved problem despite significant advances in robotics and machine learning in recent years. One of the key challenges in manipulation is the exploration of the dynamics of the environment when…

A key challenge in science and engineering is to design experiments to learn about some unknown quantity of interest. Classical experimental design optimally allocates the experimental budget to maximize a notion of utility (e.g., reduction…

Existing object-search approaches enable robots to search through free pathways, however, robots operating in unstructured human-centered environments frequently also have to manipulate the environment to their needs. In this work, we…

The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…

Understanding mechanisms of rare but important events in complex molecular systems, such as protein folding or ligand (un)binding, requires accurately mapping transition paths from an initial to a final state. The committor is the ideal…

Suggestion of modifications of finite-dimensional QED models are proposed for interpreting chemical reactions in terms of artificial atoms and molecules on quantum dots placed in optical cavities. Moving both photons and atoms is possible…

I propose a novel approach to balancing equations that is applicable to all chemical-reaction equations; it is readily accessible to students via scientific calculators and basic computer spreadsheets that have a matrix-inversion…

Molecular dynamics (MD) simulations provide crucial insight into molecular interactions and biomolecular function. With interactive MD simulations in VR (iMD-VR), chemists can now interact with these molecular simulations in real-time. Our…

As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a…

Ultracold dipolar atoms and molecules provide a flexible quantum simulation platform for studying strongly interacting many-body systems. Determining microscopic Hamiltonian parameters of the simulator is crucial for it to be useful. We…

Dynamic properties of chemical reactions and appropriate relationships for open chemical equilibrium are discussed in approach of the chemical dynamics. New way to calculate composition of chemical systems in open equilibrium, based on the…

We focus on an efficient approach for quantification of uncertainty in complex chemical reaction networks with a large number of uncertain parameters. Parameter dimension reduction is accomplished by computing an active subspace that…

Employing scientific practices to obtain and use information is one of the central facets of next generation science standards. Especially in quantum technology education, the ability to employ such practices is an essential skill to foster…

This paper presents RDCSim, an interactive simulator for reaction--diffusion chemistry (RDC) research, being developed as part of an ongoing project studying how humans interact with unconventional computing systems. While much research…

Conversational interfaces are likely to become more efficient, intuitive and engaging way for human-computer interaction than today's text or touch-based interfaces. Current research efforts concerning conversational interfaces focus…

Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…