Related papers: Molecular structure retrieval directly from labora…
Molecular structure elucidation from spectra is a fundamental challenge in molecular science. Conventional approaches rely heavily on expert interpretation and lack scalability, while retrieval-based machine learning approaches remain…
We analyze multi-bounce propagation of light in an unknown hidden volume and demonstrate that the reflected light contains sufficient information to recover the 3D structure of the hidden scene. We formulate the forward and inverse theory…
We reconstructed intensities in Fourier space and electron densities in the real space for an azimuthally symmetric object Nanorice particle (Iron Oxide nanoparticle) exposed in the ultrashort, bright and coherent x-ray free electron laser…
Very short pulses of x-ray free-electron lasers opened the way to obtain diffraction signal from single particles beyond the radiation dose limit. For 3D structure reconstruction many patterns are recorded in the object's unknown…
A proof-of-concept framework for identifying molecules of unknown elemental composition and structure using experimental rotational data and probabilistic deep learning is presented. Using a minimal set of input data determined…
Chemical structure extraction from documents remains a hard problem due to both false positive identification of structures during segmentation and errors in the predicted structures. Current approaches rely on handcrafted rules and…
Established x-ray diffraction methods allow for high-resolution structure determination of crystals, crystallized protein structures or even single molecules. While these techniques rely on coherent scattering, incoherent processes like…
Molecular ions can be held in a chain of laser-cooled atomic ions by sympathetic cooling. This system is ideal for performing high-precision molecular spectroscopy with applications in astrochemistry and fundamental physics. Here we show…
Photoelectron spectroscopy is a powerful method that provides insight into the quantum mechanical properties of a wide range of systems. The ionized electron wavefunction carries information on the structure of the bound orbital, the ionic…
In this paper, we consider the inverse problem of recovering a doubly periodic Lipschitz structure through the measurement of the scattered field above the structure produced by point sources lying above the structure. The medium above the…
De novo molecular generation from tandem mass spectra is a challenging inverse problem whose core difficulty lies in the circular dependency between atom-level and bond-level reasoning: determining a bond's type requires knowing its…
We reflect on the prospect of exploiting the recoil associated with absorption and emission of photons to perform spectroscopy of a single molecular ion. For this recoil to be detectable, the molecular ion is sympathetically cooled by a…
Van der Waals heterostructures have been lately intensively studied because they offer a large variety of properties that can be controlled by selecting 2D materials and their sequence in the stack. The exact arrangement of the layers as…
By using a neural network that takes momentum distributions of photoelectrons produced in strong-field ionization as input, we retrieve the time-dependent bond length of a dissociating one-dimensional H$_{2}^{+}$ molecule. The photoelectron…
Interpreting spectroscopy data is a critical bottleneck in automating chemical research and industrial characterization. Particularly within infrared (IR) spectroscopy, identifying compounds in complex, liquid-phase chemical mixtures…
The open-world test dataset is often mixed with out-of-distribution (OOD) samples, where the deployed models will struggle to make accurate predictions. Traditional detection methods need to trade off OOD detection and in-distribution (ID)…
Rescattering electrons offer great potential as probes of molecular properties on ultrafast timescales. The most famous example is molecular tomography, in which high harmonic spectra of oriented molecules are mapped to ``tomographic…
We show that the symmetries of image formation by scattering enable graph-theoretic manifold-embedding techniques to extract structural and timing information from simulated and experimental snapshots at extremely low signal. The approach…
We studied the photoelectron spectra generated by an intense few-cycle infrared laser pulse. By focusing on the angular distributions of the back rescattered high energy photoelectrons, we show that accurate differential elastic scattering…
A phase retrieval technique using a spatial light modulator (SLM) and a phase diffuser for a fast reconstruction of smooth wave fronts is demonstrated experimentally. Diffuse illumination of a smooth test object with the aid of a phase…