Search

2D materials are emerging as promising nanomaterials for applications in energy storage and catalysis. In the wet chemical synthesis of MXenes, these 2D transition metal carbides and nitrides are terminated with a variety of functional groups, and cations such as Li+ are often used to intercalate into the structure to obtain exfoliated nanosheets. Given the various elements involved in their synthesis, it is crucial to determine the detailed chemical composition of the final product, in order to better assess and understand the relationships between composition and properties of these materials. To facilitate atom probe tomography analysis of these materials, a revised specimen preparation method is presented in this study. A colloidal Ti3C2Tz MXene solution was processed into an additive-free free-standing film and specimens were prepared using a dual beam scanning electron microscope / focused ion beam. To mechanically stabilize the fragile specimens, they were coated using an in situ sputtering technique. As various 2D material inks can be processed into such free-standing films, the presented approach is pivotal for enabling atom probe analysis of other 2D materials.

High-resolution fMRI provides a window into the brain's mesoscale organization. Yet, higher spatial resolution increases scan times, to compensate for the low signal and contrast-to-noise ratio. This work introduces a deep learning-based 3D super-resolution (SR) method for fMRI. By incorporating a resolution-agnostic image augmentation framework, our method adapts to varying voxel sizes without retraining. We apply this innovative technique to localize fine-scale motion-selective sites in the early visual areas. Detection of these sites typically requires a resolution higher than 1 mm isotropic, whereas here, we visualize them based on lower resolution (2-3mm isotropic) fMRI data. Remarkably, the super-resolved fMRI is able to recover high-frequency detail of the interdigitated organization of these sites (relative to the color-selective sites), even with training data sourced from different subjects and experimental paradigms -- including non-visual resting-state fMRI, underscoring its robustness and versatility. Quantitative and qualitative results indicate that our method has the potential to enhance the spatial resolution of fMRI, leading to a drastic reduction in acquisition time., Comment: ISBI2024 final version

We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calculations. The investigation into these models is driven by their potential to significantly accelerate electronic structure calculations using machine learning, without requiring expensive first-principles datasets for training interatomic potentials. We find that the inference process of a popular diffusion model for de novo molecular generation is divided into an exploration phase, where the model chooses the atomic species, and a relaxation phase, where it adjusts the atomic coordinates to find a low-energy geometry. As training proceeds, we show that the model initially learns about the first-order structure of the potential energy surface, and then later learns about higher-order structure. We also find that the relaxation phase of the diffusion model can be re-purposed to sample the Boltzmann distribution over conformations and to carry out structure relaxations. For structure relaxations, the model finds geometries with ~10x lower energy than those produced by a classical force field for small organic molecules. Initializing a density functional theory (DFT) relaxation at the diffusion-produced structures yields a >2x speedup to the DFT relaxation when compared to initializing at structures relaxed with a classical force field.

The field of superconducting quantum computing, based on Josephson junctions, has recently seen remarkable strides in scaling the number of logical qubits. In particular, the fidelities of one- and two-qubit gates have reached the breakeven point with the novel error mitigation and correction methods. Parallel to these advances is the effort to expand the Hilbert space within a single junction or device by employing high-dimensional qubits, otherwise known as qudits. Research has demonstrated the possibility of driving higher-order transitions in a transmon or designing innovative multimode superconducting circuits, termed multimons. These advances can significantly expand the computational basis while simplifying the interconnects in a large-scale quantum processor. In this work we extend the measurement theory of a conventional superconducting qubit to that of a qudit, focusing on modeling the dispersive quadrature measurement in an open quantum system. Under the Markov assumption, the qudit Lindblad and stochastic master equations are formulated and analyzed; in addition, both the ensemble-averaged and the quantum-jump approach of decoherence analysis are detailed with analytical and numerical comparisons. We verify our stochastic model with a series of experimental results on a transmon-type qutrit, verifying the validity of our high-dimensional formalism., Comment: 16-page main text, 6 figures, 15-page appendices (correct minor errors in the derivation)

The two-hand interaction is one of the most challenging signals to analyze due to the self-similarity, complicated articulations, and occlusions of hands. Although several datasets have been proposed for the two-hand interaction analysis, all of them do not achieve 1) diverse and realistic image appearances and 2) diverse and large-scale groundtruth (GT) 3D poses at the same time. In this work, we propose Re:InterHand, a dataset of relighted 3D interacting hands that achieve the two goals. To this end, we employ a state-of-the-art hand relighting network with our accurately tracked two-hand 3D poses. We compare our Re:InterHand with existing 3D interacting hands datasets and show the benefit of it. Our Re:InterHand is available in https://mks0601.github.io/ReInterHand/., Comment: Accepted by NeurIPS 2023 (Datasets and Benchmarks Track)

Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to generate hypothetical MOFs by combining molecular building blocks in accordance with known network topologies. However, the ability of these methods to identify top-performing MOFs is often hindered by the limited diversity of the resulting chemical space. In this work, we propose MOFDiff: a coarse-grained (CG) diffusion model that generates CG MOF structures through a denoising diffusion process over the coordinates and identities of the building blocks. The all-atom MOF structure is then determined through a novel assembly algorithm. Equivariant graph neural networks are used for the diffusion model to respect the permutational and roto-translational symmetries. We comprehensively evaluate our model's capability to generate valid and novel MOF structures and its effectiveness in designing outstanding MOF materials for carbon capture applications with molecular simulations., Comment: 19 pages, 12 figures

In this work, we study interception attacks against a secret sharing protocol based on Grovers search algorithm. Unlike previous works that only give the algorithm for two and three participants, we have generalized the algorithm for any number of participants. Both reflections used in the algorithm are constructed using a generalized Householder reflection. Our main goal is to obtain the probability for an eavesdropper to break the secret depending on the true initial state and the one assumed by the eavesdropper and on the Householder angle. In cases where there are two and three participants, we give an exact analytical solution. These formulas are consistent with the numerical results. We use simulations for the case of between 4 and 7 participants to extrapolate the analytical formula for any number of participants.

This paper presents the computational challenge on topological deep learning that was hosted within the ICML 2023 Workshop on Topology and Geometry in Machine Learning. The competition asked participants to provide open-source implementations of topological neural networks from the literature by contributing to the python packages TopoNetX (data processing) and TopoModelX (deep learning). The challenge attracted twenty-eight qualifying submissions in its two-month duration. This paper describes the design of the challenge and summarizes its main findings.

Most stars form in highly clustered environments within molecular clouds, but eventually disperse into the distributed stellar field population. Exactly how the stellar distribution evolves from the embedded stage into gas-free associations and (bound) clusters is poorly understood. We investigate the long-term evolution of stars formed in the STARFORGE simulation suite -- a set of radiation-magnetohydrodynamic simulations of star-forming turbulent clouds that include all key stellar feedback processes inherent to star formation. We use Nbody6++GPU to follow the evolution of the young stellar systems after gas removal. We use HDBSCAN to define stellar groups and analyze the stellar kinematics to identify the true bound star clusters. The conditions modeled by the simulations, i.e., global cloud surface densities below 0.15 g cm$^{-2}$,, star formation efficiencies below 15%, and gas expulsion timescales shorter than a free fall time, primarily produce expanding stellar associations and small clusters. The largest star clusters, which have $\sim$1000 bound members, form in the densest and lowest velocity dispersion clouds, representing $\sim$32 and 39% of the stars in the simulations, respectively. The cloud's early dynamical state plays a significant role in setting the classical star formation efficiency versus bound fraction relation. All stellar groups follow a narrow mass-velocity dispersion power law relation at 10 Myr with a power law index of 0.21. This correlation result in a distinct mass-size relationship for bound clusters. We also provide valuable constraints on the gas dispersal timescale during the star formation process and analyze the implications for the formation of bound systems., Comment: 20 Pages, 10 figures, submitted to MNRAS

The number and arrangement of sensors on mobile robot dramatically influence its perception capabilities. Ensuring that sensors are mounted in a manner that enables accurate detection, localization, and mapping is essential for the success of downstream control tasks. However, when designing a new robotic platform, researchers and practitioners alike usually mimic standard configurations or maximize simple heuristics like field-of-view (FOV) coverage to decide where to place exteroceptive sensors. In this work, we conduct an information-theoretic investigation of this overlooked element of robotic perception in the context of simultaneous localization and mapping (SLAM). We show how to formalize the sensor arrangement problem as a form of subset selection under the E-optimality performance criterion. While this formulation is NP-hard in general, we show that a combination of greedy sensor selection and fast convex relaxation-based post-hoc verification enables the efficient recovery of certifiably optimal sensor designs in practice. Results from synthetic experiments reveal that sensors placed with OASIS outperform benchmarks in terms of mean squared error of visual SLAM estimates.

The recent likely implosion of the Titan deep ocean submersible's spherical pressure hull has elevated interest and concerns on the nature and dynamics of such events. Here we report on studies of three deep-ocean implosions of 43 cm diameter glass instrument housings, made by Benthos Inc. The goal of the studies was to determine the effects on their associated cabling, moorings, and other spheres as part of a larger deep sea observatory. High resolution acoustic profiles were also measured for two of the three implosions, allowing us to infer some of the dynamics and kinematics of the events. The mechanical forces on the ancillary mooring hardware during the entire implosive/explosive event were found to be most probably dominated by the explosive shock wave following the initial infall. A syntactic float at a distance of 16 m from the implosion center was probably shattered by such a shock wave, but 3 glass instrument housings apparently survived within a distance of 6 m from the same implosion., Comment: 13 pages, 8 figures

Object search is a challenging task because when given complex language descriptions (e.g., "find the white cup on the table"), the robot must move its camera through the environment and recognize the described object. Previous works map language descriptions to a set of fixed object detectors with predetermined noise models, but these approaches are challenging to scale because new detectors need to be made for each object. In this work, we bridge the gap in realistic object search by posing the search problem as a partially observable Markov decision process (POMDP) where the object detector and visual sensor noise in the observation model is determined by a single Deep Neural Network conditioned on complex language descriptions. We incorporate the neural network's outputs into our language-conditioned observation model (LCOM) to represent dynamically changing sensor noise. With an LCOM, any language description of an object can be used to generate an appropriate object detector and noise model, and training an LCOM only requires readily available supervised image-caption datasets. We empirically evaluate our method by comparing against a state-of-the-art object search algorithm in simulation, and demonstrate that planning with our observation model yields a significantly higher average task completion rate (from 0.46 to 0.66) and more efficient and quicker object search than with a fixed-noise model. We demonstrate our method on a Boston Dynamics Spot robot, enabling it to handle complex natural language object descriptions and efficiently find objects in a room-scale environment.