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Molecular representation is a foundational element in our understanding of the physical world. Its importance ranges from the fundamentals of chemical reactions to the design of new therapies and materials. Previous molecular machine learning models have employed strings, fingerprints, global features, and simple molecular graphs that are inherently information-sparse representations. However, as the complexity of prediction tasks increases, the molecular representation needs to encode higher fidelity information. This work introduces a novel approach to infusing quantum-chemical-rich information into molecular graphs via stereoelectronic effects. We show that the explicit addition of stereoelectronic interactions significantly improves the performance of molecular machine learning models. Furthermore, stereoelectronics-infused representations can be learned and deployed with a tailored double graph neural network workflow, enabling its application to any downstream molecular machine learning task. Finally, we show that the learned representations allow for facile stereoelectronic evaluation of previously intractable systems, such as entire proteins, opening new avenues of molecular design., Comment: 23 pages, 6 figures

The AMoRE collaboration searches for neutrinoless double beta decay of $^{100}$Mo using molybdate scintillating crystals via low temperature thermal calorimetric detection. The early phases of the experiment, AMoRE-pilot and AMoRE-I, have demonstrated competitive discovery potential. Presently, the AMoRE-II experiment, featuring a large detector array with about 90 kg of $^{100}$Mo isotope, is under construction.This paper discusses the baseline design and characterization of the lithium molybdate cryogenic calorimeters to be used in the AMoRE-II detector modules. The results from prototype setups that incorporate new housing structures and two different crystal masses (316 g and 517 - 521 g), operated at 10 mK temperature, show energy resolutions (FWHM) of 7.55 - 8.82 keV at the 2.615 MeV $^{208}$Tl $\gamma$ line, and effective light detection of 0.79 - 0.96 keV/MeV. The simultaneous heat and light detection enables clear separation of alpha particles with a discrimination power of 12.37 - 19.50 at the energy region around $^6$Li(n, $\alpha$)$^3$H with Q-value = 4.785 MeV. Promising detector performances were demonstrated at temperatures as high as 30 mK, which relaxes the temperature constraints for operating the large AMoRE-II array.

AMoRE searches for the signature of neutrinoless double beta decay of $^{100}$Mo with a 100 kg sample of enriched $^{100}$Mo. Scintillating molybdate crystals coupled with a metallic magnetic calorimeter operate at milli-Kelvin temperatures to measure the energy of electrons emitted in the decay. As a demonstration of the full-scale AMoRE, we conducted AMoRE-I, a pre-experiment with 18 molybdate crystals, at the Yangyang Underground Laboratory for over two years. The exposure was 8.02 kg$\cdot$year (or 3.89 kg$_{\mathrm{^{100}Mo}}\cdot$year) and the total background rate near the Q-value was 0.025 $\pm$ 0.002 counts/keV/kg/year. We observed no indication of $0\nu\beta\beta$ decay and report a new lower limit of the half-life of $^{100}$Mo $0\nu\beta\beta$ decay as $ T^{0\nu}_{1/2}>3.0\times10^{24}~\mathrm{years}$ at 90\% confidence level. The effective Majorana mass limit range is $m_{\beta\beta}<$(210--610) meV using nuclear matrix elements estimated in the framework of different models, including the recent shell model calculations., Comment: 7 pages, 4 figures

Mass spectrometry is a widely used method to study molecules and processes in medicine, life sciences, chemistry, catalysis, and industrial product quality control, among many other applications. One of the main features of some mass spectrometry techniques is the extensive level of characterization (especially when coupled with chromatography and ion mobility methods, or a part of tandem mass spectrometry experiment) and a large amount of generated data per measurement. Terabyte scales can be easily reached with mass spectrometry studies. Consequently, mass spectrometry has faced the challenge of a high level of data disappearance. Researchers often neglect and then altogether lose access to the rich information mass spectrometry experiments could provide. With the development of machine learning methods, the opportunity arises to unlock the potential of these data, enabling previously inaccessible discoveries. The present perspective highlights reevaluation of mass spectrometry data analysis in the new generation of methods and describes significant challenges in the field, particularly related to problems involving the use of electrospray ionization. We argue that further applications of machine learning raise new requirements for instrumentation (increasing throughput and information density, decreasing pricing, and making more automation-friendly software), and once met, the field may experience significant transformation., Comment: 20 pages, 4 figures

AMoRE-II aims to search for neutrinoless double beta decay with an array of 423 Li$_2$$^{100}$MoO$_4$ crystals operating in the cryogenic system as the main phase of the Advanced Molybdenum-based Rare process Experiment (AMoRE). AMoRE has been planned to operate in three phases: AMoRE-pilot, AMoRE-I, and AMoRE-II. AMoRE-II is currently being installed at the Yemi Underground Laboratory, located approximately 1000 meters deep in Jeongseon, Korea. The goal of AMoRE-II is to reach up to $T^{0\nu\beta\beta}_{1/2}$ $\sim$ 6 $\times$ 10$^{26}$ years, corresponding to an effective Majorana mass of 15 - 29 meV, covering all the inverted mass hierarchy regions. To achieve this, the background level of the experimental configurations and possible background sources of gamma and beta events should be well understood. We have intensively performed Monte Carlo simulations using the GEANT4 toolkit in all the experimental configurations with potential sources. We report the estimated background level that meets the 10$^{-4}$counts/(keV$\cdot$kg$\cdot$yr) requirement for AMoRE-II in the region of interest (ROI) and show the projected half-life sensitivity based on the simulation study.

We write to report the discovery that Deneb is a large amplitude polarization variable. Over a ~400 d time span from August 2022 Deneb's polarization was typically around 3900 parts-per-million (ppm) in the SDSS g'-band. Yet, it varied by several hundred ppm in an irregular way on a timescale of weeks. The largest polarization change, amounting to 2500 ppm, occurred shortly after the last pulsation ``resumption'' event identified by Abt et al. (2023) in TESS photometry. The relationship between the observed polarization -- particularly corresponding to the resumption event -- and its brightness and H-alpha spectra suggests a mechanism involving density changes in its wind and/or extended atmosphere. Smaller effects due to pulsations are not ruled out and further study is recommended., Comment: Accepted to ApJL. 7 pages; 2 figures; 2 tables

The Spin Physics Detector collaboration proposes to install a universal detector in the second interaction point of the NICA collider under construction (JINR, Dubna) to study the spin structure of the proton and deuteron and other spin-related phenomena using a unique possibility to operate with polarized proton and deuteron beams at a collision energy up to 27 GeV and a luminosity up to $10^{32}$ cm$^{-2}$ s$^{-1}$. As the main goal, the experiment aims to provide access to the gluon TMD PDFs in the proton and deuteron, as well as the gluon transversity distribution and tensor PDFs in the deuteron, via the measurement of specific single and double spin asymmetries using different complementary probes such as charmonia, open charm, and prompt photon production processes. Other polarized and unpolarized physics is possible, especially at the first stage of NICA operation with reduced luminosity and collision energy of the proton and ion beams. This document is dedicated exclusively to technical issues of the SPD setup construction.

We report a study on the background of the Advanced Molybdenum-Based Rare process Experiment (AMoRE), a search for neutrinoless double beta decay (\znbb) of $^{100}$Mo. The pilot stage of the experiment was conducted using $\sim$1.9 kg of \CAMOO~ crystals at the Yangyang Underground Laboratory, South Korea, from 2015 to 2018. We compared the measured $\beta/\gamma$ energy spectra in three experimental configurations with the results of Monte Carlo simulations and identified the background sources in each configuration. We replaced several detector components and enhanced the neutron shielding to lower the background level between configurations. A limit on the half-life of $0\nu\beta\beta$ decay of $^{100}$Mo was found at $T_{1/2}^{0\nu} \ge 3.0\times 10^{23}$ years at 90\% confidence level, based on the measured background and its modeling. Further reduction of the background rate in the AMoRE-I and AMoRE-II are discussed.

In this paper we would like to show the interrelation between the different mathematical theories concerning the Schur interpolation problem, contractions in Hilbert spaces, pseudocontinuation and Darlington synthesis. The main objects of this article are contractive functions holomorphic in the unit disc (Schur functions). Here they are considered, on the one hand, as characteristic functions of contractions in Hilbert spaces and, on the other hand, as transfer functions of open systems.

Reinforcement Learning (RL) is an emerging approach to control many dynamical systems for which classical control approaches are not applicable or insufficient. However, the resultant policies may not generalize to variations in the parameters that the system may exhibit. This paper presents a powerful yet simple algorithm in which collaboration is facilitated between RL agents that are trained independently to perform the same task but with different system parameters. The independency among agents allows the exploitation of multi-core processing to perform parallel training. Two examples are provided to demonstrate the effectiveness of the proposed technique. The main demonstration is performed on a quadrotor with slung load tracking problem in a real-time experimental setup. It is shown that integrating the developed algorithm outperforms individual policies by reducing the RMSE tracking error. The robustness of the ensemble is also verified against wind disturbance., Comment: arXiv admin note: text overlap with arXiv:2311.05013

Reinforcement learning is an emerging approach to control dynamical systems for which classical approaches are difficult to apply. However, trained agents may not generalize against the variations of system parameters. This paper presents the concept of dual-scale homogeneity, an important property in understating the scaling behavior of nonlinear systems. Furthermore, it also presents an effective yet simple approach to designing a parameter-dependent control law that homogenizes a nonlinear system. The presented approach is applied to two systems, demonstrating its ability to provide a consistent performance irrespective of parameters variations. To demonstrate the practicality of the proposed approach, the control policy is generated by a deep deterministic policy gradient to control the load position of a quadrotor with a slung load. The proposed synergy between the homogeneity transformations and reinforcement learning yields superior performance compared to other recent learning-based control techniques. It achieves a success rate of 96% in bringing the load to its designated target with a 3D RMSE of 0.0253 m. The video that shows the experimental results along with a summary of the paper is available at this link.

As quantum computers based on superconducting qubit processors scale, cryogenic microwave components in the qubit control and readout chain must be appropriately tested and qualified to ensure consistent and high-fidelity quantum computation. However, the intersection of superconducting cryogenics and microwave electronics is a new domain with limited technical and commercial expertise. In this paper we validate a TaaS (testing-as-a-service) framework using an organizational workgroup model that consists of (1) a commercial Test House, (2) standard temperature Component Manufacturer, (3) Academic Partner, and (4) System Integrator to demonstrate a scalable model for the qualification of cryogenic microwave components. The goal of this model is to secure the supply chain and support the rapid growth of Quantum Computing (QC) technologies. The component test vehicle presented in this paper is a low-noise amplifier (LNA) which is a crucial component in the cryogenic chain to ensure adequate signal-to-noise of the qubit readout. We devise standard test metrics and protocols by which LNA performance is measured, including key parameters such as gain and flatness, reflection and isolation, operating bandwidth, and noise figure. We present details of the cryogenic testbed customized for LNA qualification, outline test methodologies, and present a suite of standard processes that are used to systematize data collation and reporting. The testbed is validated by reproducing parameters of a pre-characterized LNA. Its value is demonstrated by characterizing a proof-of-concept cryogenic LNA prototype. Finally, we describe the extension of our TaaS framework toward testing at scale for various active and passive cryogenic components used in QC.

We consider the Markov process defined by some pseudo-differential operator of the order $1<\alpha<2$ as the process generator. Using a pseudo-gradient operator, that is, the operator defined by the symbol $i\lambda|\lambda|^{\beta-1}$ with some $0<\beta<\alpha$, the perturbation of the Markov process by the pseudo-gradient with a multiplier integrable at some great enough power is constructed. Such perturbation defines a family of evolution operators, the properties of which are investigated.

Transformer-based large language models are rapidly advancing in the field of machine learning research, with applications spanning natural language, biology, chemistry, and computer programming. Extreme scaling and reinforcement learning from human feedback have significantly improved the quality of generated text, enabling these models to perform various tasks and reason about their choices. In this paper, we present an Intelligent Agent system that combines multiple large language models for autonomous design, planning, and execution of scientific experiments. We showcase the Agent's scientific research capabilities with three distinct examples, with the most complex being the successful performance of catalyzed cross-coupling reactions. Finally, we discuss the safety implications of such systems and propose measures to prevent their misuse., Comment: Version 1, April 11, 2023. 48 pages

In this paper, we present a real-time system identification method based on relay feedback testing with applications to multirotor unmanned aerial vehicles. The proposed identification method provides an alternative to the expensive lab testing of certain UAV dynamic parameters. Moreover, it has the advantage of identifying the parameters that get changed throughout the operation of the UAV, which requires onboard identification methods. The modified relay feedback test (MRFT) is used to generate stable limit cycles at frequency points that reveal the underlying UAV dynamics. The locus of the perturbed relay system (LPRS) is used to predict the exact amplitude and frequency of these limit cycles. Real-time identification is achieved by using the homogeneity properties of the MRFT and the LPRS which are proven in this paper. The proposed identification method was tested experimentally to estimate the aerodynamic parameters as well as the onboard sensor's time delay parameters. The MRFT testing takes a few seconds to perform, and the identification computations take an average of 0.2 seconds to complete in modern embedded computers. The proposed identification method is compared against state-of-the-art alternatives. Advantages in identification accuracy and quantification of uncertainty in estimated parameters are shown., Comment: 9 pages, 5 figures, This work has been submitted to the IEEE for possible publication. Copyright may be transferred without notice, after which this version may no longer be accessible

We report the development of GPT-4, a large-scale, multimodal model which can accept image and text inputs and produce text outputs. While less capable than humans in many real-world scenarios, GPT-4 exhibits human-level performance on various professional and academic benchmarks, including passing a simulated bar exam with a score around the top 10% of test takers. GPT-4 is a Transformer-based model pre-trained to predict the next token in a document. The post-training alignment process results in improved performance on measures of factuality and adherence to desired behavior. A core component of this project was developing infrastructure and optimization methods that behave predictably across a wide range of scales. This allowed us to accurately predict some aspects of GPT-4's performance based on models trained with no more than 1/1,000th the compute of GPT-4., Comment: 100 pages; updated authors list; fixed author names and added citation

This paper analyzes the simulation to reality gap in reinforcement learning (RL) cyber-physical systems with fractional delays (i.e. delays that are non-integer multiple of the sampling period). The consideration of fractional delay has important implications on the nature of the cyber-physical system considered. Systems with delays are non-Markovian, and the system state vector needs to be extended to make the system Markovian. We show that this is not possible when the delay is in the output, and the problem would always be non-Markovian. Based on this analysis, a sampling scheme is proposed that results in efficient RL training and agents that perform well in realistic multirotor unmanned aerial vehicle simulations. We demonstrate that the resultant agents do not produce excessive oscillations, which is not the case with RL agents that do not consider time delay in the model., Comment: 6 pages,4 figures, Submitted to ICRA2023

In this paper, we analyze the effect of time delay dynamics on controller design for Unmanned Aerial Vehicles (UAVs) with vision based navigation. Time delay is an inevitable phenomenon in cyber-physical systems, and has important implications on controller design and trajectory generation for UAVs. The impact of time delay on UAV dynamics increases with the use of the slower vision based navigation stack. We show that the existing models in the literature, which exclude time delay, are unsuitable for controller tuning since a trivial solution for minimizing an error cost functional always exists. The trivial solution that we identify suggests use of infinite controller gains to achieve optimal performance, which contradicts practical findings. We avoid such shortcomings by introducing a novel nonlinear time delay model for UAVs, and then obtain a set of linear decoupled models corresponding to each of the UAV control loops. The cost functional of the linearized time delay model of angular and altitude dynamics is analyzed, and in contrast to the delay-free models, we show the existence of finite optimal controller parameters. Due to the use of time delay models, we experimentally show that the proposed model accurately represents system stability limits. Due to time delay consideration, we achieved a tracking results of RMSE 5.01 cm when tracking a lemniscate trajectory with a peak velocity of 2.09 m/s using visual odometry (VO) based UAV navigation, which is on par with the state-of-the-art.

The field of Unmanned Aerial Vehicles (UAVs) has reached a high level of maturity in the last few years. Hence, bringing such platforms from closed labs, to day-to-day interactions with humans is important for commercialization of UAVs. One particular human-UAV scenario of interest for this paper is the payload handover scheme, where a UAV hands over a payload to a human upon their request. In this scope, this paper presents a novel real-time human-UAV interaction detection approach, where Long short-term memory (LSTM) based neural network is developed to detect state profiles resulting from human interaction dynamics. A novel data pre-processing technique is presented; this technique leverages estimated process parameters of training and testing UAVs to build dynamics invariant testing data. The proposed detection algorithm is lightweight and thus can be deployed in real-time using off the shelf UAV platforms; in addition, it depends solely on inertial and position measurements present on any classical UAV platform. The proposed approach is demonstrated on a payload handover task between multirotor UAVs and humans. Training and testing data were collected using real-time experiments. The detection approach has achieved an accuracy of 96\%, giving no false positives even in the presence of external wind disturbances, and when deployed and tested on two different UAVs., Comment: 13 pages, 13 figures, submitted to IEEE access, A supplementary video for the work presented in this paper can be accessed from https://youtu.be/29N_OXBl1mc