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Estimating physical properties for visual data is a crucial task in computer vision, graphics, and robotics, underpinning applications such as augmented reality, physical simulation, and robotic grasping. However, this area remains…
This paper focuses on Bayesian Optimization in combinatorial spaces. In many applications in the natural science. Broad applications include the study of molecules, proteins, DNA, device structures and quantum circuit designs, a on…
Understanding protein flexibility and its dynamic interactions with other molecules is essential for studying protein function. Although cryogenic electron microscopy(cryo-EM) provides an opportunity to observe macromolecular dynamics…
Quantum anticipation explorer is a computer program allowing the numerical exploration of quantum anticipation which has been analyzed in arXiv:0810.183v1 and arXiv:1003.1090v1 for H-Atom, equidistant, random and custom spectra. This tool…
For searching a new chemical material which satisfies the target characteristic value, for example emission wavelength, many cut and trial of experiments/calculations are required since the chemical space is astronomically large (organic…
We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and available at \url{https://github.com/LCPQ/qcmath}. This…
We introduce the concept of numerical Gaussian processes, which we define as Gaussian processes with covariance functions resulting from temporal discretization of time-dependent partial differential equations. Numerical Gaussian processes,…
High-dimensional optimization is a critical challenge for operating large-scale scientific facilities. We apply a physics-informed Gaussian process (GP) optimizer to tune a complex system by conducting efficient global search. Typical GP…
We pose a generalized Boson Sampling problem. Strong evidence exists that such a problem becomes intractable on a classical computer as a function of the number of Bosons. We describe a quantum optical processor that can solve this problem…
We propose the Gaussian Content as an optional quality parameter for the characterization of laser beams. It is defined as the overlap integral of a given field with an optimally defined Gaussian. The definition is specially suited for…
Computer vision techniques have immense potential for materials design applications. In this work, we introduce an integrated and general-purpose AtomVision library that can be used to generate, curate scanning tunneling microscopy (STM)…
Gaussian processes are a powerful framework for uncertainty-aware function approximation and sequential decision-making. Unfortunately, their classical formulation does not scale gracefully to large amounts of data and modern hardware for…
A new web-server called The Molecule Calculator (MolCalc) is presented. The entry page is a molecular editor (JSmol) for interactive molecule building. The resulting structure can then be used to estimate molecular properties such as heats…
Gaussian Boson Samplers are photonic quantum devices with the potential to perform tasks that are intractable for classical systems. As with other near-term quantum technologies, an outstanding challenge is to identify specific problems of…
This paper tackles the task of storing a large collection of vectors, such as visual descriptors, and of searching in it. To this end, we propose to approximate database vectors by constrained sparse coding, where possible atom weights are…
Atomic electron tomography (AET) enables the determination of 3D atomic structures by acquiring a sequence of 2D tomographic projection measurements of a particle and then computationally solving for its underlying 3D representation.…
Gaussian process regression (GPR) is a useful technique to predict composition--property relationships in glasses as the method inherently provides the standard deviation of the predictions. However, the technique remains restricted to…
Quantum algorithm can find target item in a database faster than any classical. One can trade accuracy for speed and find a part of the database (a block) containing the target item even faster: this is partial search. One can think of…
Characterizing quantum processes is indispensable for the implementation of any task in quantum information processing. In this paper, we develop an efficient method to fully characterize arbitrary Gaussian processes in continuous-variable…
With the proliferation of screening tools for chemical testing, it is now possible to create vast databases of chemicals easily. However, rigorous statistical methodologies employed to analyse these databases are in their infancy, and…