Related papers: Efficient and robust chiral discrimination by inva…

Markov Chain Monte Carlo inference of target posterior distributions in machine learning is predominately conducted via Hamiltonian Monte Carlo and its variants. This is due to Hamiltonian Monte Carlo based samplers ability to suppress…

Hamiltonian inverse engineering enables the design of protocols for specific quantum evolutions or target state preparation. Perfect state transfer (PST) and remote entanglement generation are notable examples, as they serve as key…

Machine-learning generative methods for material design are constructed by representing a given chemical structure, either a solid or a molecule, over appropriate atomic features, generally called structural descriptors. These must be fully…

We propose a methodology to design optimal pulses for achieving quantum optimal control on molecular systems. Our approach constrains pulse shapes to linear combinations of a fixed number of experimentally relevant pulse functions. Quantum…

This paper introduces a kernel discrepancy-based framework for rerandomization to enhance the precision of causal inference in controlled experiments. We demonstrate that the kernel discrepancy is the key part of the variance upper bound…

Electrostatic hexapoles are revealed as a powerful tool in the rotational state-selection and alignment of molecules to be utilized in beam experiments on collisional and photoinitiated processes. In the paper, we report results on the…

Pulses to steer the time evolution of quantum systems can be designed with optimal control theory. In most cases it is the coherent processes that can be controlled and one optimizes the time evolution towards a target unitary process,…

Predicting the macroscopic chiral behaviour of cholesteric liquid crystals from the microscopic chirality of the particles is highly non-trivial, even when the chiral interactions are purely entropic in nature. Here we introduce a novel…

Chirality ubiquitously appears in nature, however, its quantification remains obscure owing to the lack of microscopic description at the quantum-mechanical level. We propose a way of evaluating chirality in terms of electric toroidal…

We present a geometric framework for the inverse design of smart woven fabrics composed of non-uniformly shrinking threads. A sufficiently tight weaving structure imposes strong local criteria on the material deformation and reduces the…

Mid-infrared spectroscopy probes molecular vibrations to identify chemical species and functional groups. Therefore, mid-infrared hyperspectral imaging is one of the most powerful and promising candidates for chemical imaging using optical…

We consider the Riemann manifold Hamiltonian Monte Carlo (RMHMC) method for solving statistical inverse problems governed by partial differential equations (PDEs). The power of the RMHMC method is that it exploits the geometric structure…

We use the invariant-based inverse engineering subject to the quasiadiabatic condition to produce robust and high fidelity coherent superposition of quantum states. The inverse engineering provides shortcuts to the desired quantum-state…

Semi-empirical quantum chemistry has recently seen a renaissance with applications in high-throughput virtual screening and machine learning. The simplest semi-empirical model still in widespread use in chemistry is H\"uckel's…

Predicting the chemical properties of compounds is crucial in discovering novel materials and drugs with specific desired characteristics. Recent significant advances in machine learning technologies have enabled automatic predictive…

Inline holographic imaging presents an ill-posed inverse problem of reconstructing objects' complex amplitude from recorded diffraction patterns. Although recent deep learning approaches have shown promise over classical phase retrieval…

A recently proposed theory of chiral discrimination in NMR spectroscopy based on the detection of a molecular electric polarization $\mathbf{P}$ rotating in a plane perpendicular to the NMR magnetic field [A. D. Buckingham, J. Chem. Phys.…

We consider the discriminatory interaction of a chiral molecule with circularly polarised modes inside a cavity. Starting from a generalised Jaynes--Cummings model that includes both electric and magnetic dipole couplings, we derive the…

We demonstrate coherent control over the photoelectron circular dichroism in randomly oriented chiral molecules, based on quantum interference between multiple photoionization pathways. To significantly enhance the chiral signature, we use…

This article presents original work combining a NURBS-based inverse analysis with both kinematic and constitutive nonlinearities to recover the applied loads and deformations of thin shell structures. The inverse formulation is tackled by…