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Brain networks/graphs derived from resting-state functional MRI (fMRI) help study underlying pathophysiology of neurocognitive disorders by measuring neuronal activities in the brain. Some studies utilize learning-based methods for brain network analysis, but typically suffer from low model generalizability caused by scarce labeled fMRI data. As a notable self-supervised strategy, graph contrastive learning helps leverage auxiliary unlabeled data. But existing methods generally arbitrarily perturb graph nodes/edges to generate augmented graphs, without considering essential topology information of brain networks. To this end, we propose a topology-aware graph augmentation (TGA) framework, comprising a pretext model to train a generalizable encoder on large-scale unlabeled fMRI cohorts and a task-specific model to perform downstream tasks on a small target dataset. In the pretext model, we design two novel topology-aware graph augmentation strategies: (1) hub-preserving node dropping that prioritizes preserving brain hub regions according to node importance, and (2) weight-dependent edge removing that focuses on keeping important functional connectivities based on edge weights. Experiments on 1, 688 fMRI scans suggest that TGA outperforms several state-of-the-art methods.

The staggering feats of AI systems have brought to attention the topic of AI Alignment: aligning a "superintelligent" AI agent's actions with humanity's interests. Many existing frameworks/algorithms in alignment study the problem on a myopic horizon or study learning from human feedback in isolation, relying on the contrived assumption that the agent has already perfectly identified the environment. As a starting point to address these limitations, we define a class of bandit alignment problems as an extension of classic multi-armed bandit problems. A bandit alignment problem involves an agent tasked with maximizing long-run expected reward by interacting with an environment and a human, both involving details/preferences initially unknown to the agent. The reward of actions in the environment depends on both observed outcomes and human preferences. Furthermore, costs are associated with querying the human to learn preferences. Therefore, an effective agent ought to intelligently trade-off exploration (of the environment and human) and exploitation. We study these trade-offs theoretically and empirically in a toy bandit alignment problem which resembles the beta-Bernoulli bandit. We demonstrate while naive exploration algorithms which reflect current practices and even touted algorithms such as Thompson sampling both fail to provide acceptable solutions to this problem, information-directed sampling achieves favorable regret.

Many bias mitigation methods have been developed for addressing fairness issues in machine learning. We found that using linear mixup alone, a data augmentation technique, for bias mitigation, can still retain biases present in dataset labels. Research presented in this paper aims to address this issue by proposing a novel pre-processing strategy in which both an existing mixup method and our new bias mitigation algorithm can be utilized to improve the generation of labels of augmented samples, which are proximity aware. Specifically, we proposed ProxiMix which keeps both pairwise and proximity relationships for fairer data augmentation. We conducted thorough experiments with three datasets, three ML models, and different hyperparameters settings. Our experimental results showed the effectiveness of ProxiMix from both fairness of predictions and fairness of recourse perspectives.

Pair density wave (PDW) is a distinct superconducting state characterized by a periodic modulation of its order parameter in real space. Its intricate interplay with the charge density wave (CDW) state is a continuing topic of interest in condensed matter physics. While PDW states have been discovered in cuprates and other unconventional superconductors, the understanding of diverse PDWs and their interactions with different types of CDWs remains limited. Here, utilizing scanning tunneling microscopy, we unveil the subtle correlations between PDW ground states and two distinct CDW phases -- namely, anion-centered-CDW (AC-CDW) and hollow-centered-CDW (HC-CDW) -- in 2H-NbSe$_2$. In both CDW regions, we observe coexisting PDWs with a commensurate structure that aligns with the underlying CDW phase. The superconducting gap size, $\Delta(r)$, related to the pairing order parameter is in phase with the charge density in both CDW regions. Meanwhile, the coherence peak height, $H(r)$, qualitatively reflecting the electron-pair density, exhibits a phase difference of approximately $2\pi/3$ relative to the CDW. The three-fold rotational symmetry is preserved in the HC-CDW region but is spontaneously broken in the AC-CDW region due to the PDW state, leading to the emergence of nematic superconductivity., Comment: 21 pages, 5 figures

Central to the layered kagome lattice superconductors AV3Sb5 (A = K, Cs, Rb) is a cascade of novel quantum states triggered by an unconventional charge density wave (CDW) order. The three-dimensional (3D) order involves a 2x2x2 phase coherent stacking of 2x2 charge density modulations in the kagome plane at low temperatures, exhibiting a CDW energy gap and evidence for time-reversal symmetry breaking. Here we report the discovery of emergent superconductivity and primary pair density wave (PDW) at the antiphase boundaries and stacking faults of bulk CDW order. We find that the {\pi}-phase shift dislocations can naturally appear on the surface as the Cs atoms form 2x2 superstructures that are out of phase with the bulk CDW. An incipient narrow band of surface states inside bulk CDW gap emerge close to the Fermi level where a particle-hole symmetric energy gap develops. We demonstrate that the energy gap originates from a novel quasi-2D kagome superconducting state (Tc ~ 5.4 K) intertwined with bulk CDW order, exhibiting an unprecedented vortex core spectrum and spatial modulations of the superconducting gap consistent with a 4x4 PDW. Intriguingly, the 2D kagome superconductivity is shown to be tunable on and off by atomically manipulating the Cs atoms on the surface. Our findings provide fresh new insights for understanding the interplay between the unconventional CDW and superconductivity in kagome metals and a pathway for atomic manipulation and topological defects engineering of quantum many-body states in correlated materials.

The "small agent, big world" frame offers a conceptual view that motivates the need for continual learning. The idea is that a small agent operating in a much bigger world cannot store all information that the world has to offer. To perform well, the agent must be carefully designed to ingest, retain, and eject the right information. To enable the development of performant continual learning agents, a number of synthetic environments have been proposed. However, these benchmarks suffer from limitations, including unnatural distribution shifts and a lack of fidelity to the "small agent, big world" framing. This paper aims to formalize two desiderata for the design of future simulated environments. These two criteria aim to reflect the objectives and complexity of continual learning in practical settings while enabling rapid prototyping of algorithms on a smaller scale., Comment: Accepted to the Finding the Frame Workshop at RLC 2024

Nanographene-based magnetism at interfaces offers an avenue to designer quantum materials towards novel phases of matter and atomic-scale applications. Key to spintronics applications at the nanoscale is bistable spin-crossover which however remains to be demonstrated in nanographenes. Here we show that antiaromatic 1,4-disubstituted pyrazine-embedded nanographene derivatives, which promote magnetism through oxidation to a non-aromatic radical are prototypical models for the study of carbon-based thermal spin-crossover. Scanning tunneling spectroscopy studies reveal symmetric spin excitation signals which evolve at Tc to a zero-energy peak, and are assigned to the transition of a S = 3/2 high-spin to a S = 1/2 low-spin state by density functional theory. At temperatures below and close to the spin-crossover Tc, the high-spin S= 3/2 excitations evidence pronouncedly different temperature-dependent excitation energies corresponding to a zero-field splitting in the Hubbard-Kanamori Hamiltonian. The discovery of thermal spin crossover and temperature-dependent zero-field splitting in carbon nanomaterials promises to accelerate quantum information, spintronics and thermometry at the atomic scale.

Understanding and engineering the coupling of spins in nanomaterials is of central importance for designing novel devices. Graphene nanostructures with {\pi}-magnetism offer a chemically tunable platform to explore quantum magnetic interactions. However, realizing spin chains bearing controlled odd-even effects with suitable nanographene systems is challenging. Here, we demonstrate the successful on-surface synthesis of spin-1/2 antiferromagnetic Heisenberg chains with parity-dependent magnetization based on antiaromatic diaza-hexa-peri-hexabenzocoronene (diaza-HBC) units. Using distinct synthetic strategies, two types of spin chains with different terminals were synthesized, both exhibiting a robust odd-even effect on the spin coupling along the chain. Combined investigations using scanning tunneling microscopy, non-contact atomic force microscopy, density functional theory calculations, and quantum spin models confirmed the structures of the diaza-HBC chains and revealed their magnetic properties, which has an S = 1/2 spin per unit through electron donation from the diaza-HBC core to the Au(111) substrate. Gapped excitations were observed in even-numbered chains, while enhanced Kondo resonance emerged in odd-numbered units of odd-numbered chains due to the redistribution of the unpaired spin along the chain. Our findings provide an effective strategy to construct nanographene spin chains and unveil the odd-even effect in their magnetic properties, offering potential applications in nanoscale spintronics.

The staggering progress of machine learning in the past decade has been a sight to behold. In retrospect, it is both remarkable and unsettling that these milestones were achievable with little to no rigorous theory to guide experimentation. Despite this fact, practitioners have been able to guide their future experimentation via observations from previous large-scale empirical investigations. However, alluding to Plato's Allegory of the cave, it is likely that the observations which form the field's notion of reality are but shadows representing fragments of that reality. In this work, we propose a theoretical framework which attempts to answer what exists outside of the cave. To the theorist, we provide a framework which is mathematically rigorous and leaves open many interesting ideas for future exploration. To the practitioner, we provide a framework whose results are very intuitive, general, and which will help form principles to guide future investigations. Concretely, we provide a theoretical framework rooted in Bayesian statistics and Shannon's information theory which is general enough to unify the analysis of many phenomena in machine learning. Our framework characterizes the performance of an optimal Bayesian learner, which considers the fundamental limits of information. Throughout this work, we derive very general theoretical results and apply them to derive insights specific to settings ranging from data which is independently and identically distributed under an unknown distribution, to data which is sequential, to data which exhibits hierarchical structure amenable to meta-learning. We conclude with a section dedicated to characterizing the performance of misspecified algorithms. These results are exciting and particularly relevant as we strive to overcome increasingly difficult machine learning challenges in this endlessly complex world.

Topological superconductivity (TSC) is a promising platform to host Majorana zero mode (MZM) for topological quantum computing. Recently, the noble metal alloy AuSn$_{4}$ has been identified as an intrinsic surface TSC. However, the atomic visualization of its nontrivial surface states and MZM remains elusive. Here, we report the direct observation of unconventional surface states and vortex zero mode at the gold (Au) terminated surfaces of AuSn$_{4}$, by ultra-low scanning tunneling microscope/spectroscopy. Distinct from the trivial metallic bulk states at tin (Sn) surfaces, the Au terminated surface exhibits pronounced surface states near Fermi level. Our density functional theory calculations indicate that these states arise from unconventional Rashba bands, where two Fermi circles from different bands share identical helical spin textures, chiralities, and group velocities in the same direction. Furthermore, we find that although the superconducting gap, critical temperature, anisotropic in-plane critical field are almost identical on Au and Sn terminated surfaces, the in-gap bound states inside Abrikosov vortex cores show significant differences. The vortex on Sn terminated surfaces exhibits a conventional Caroli-de Gennes-Matricon bound state while the Au surface shows a sharp zero-energy core state with a long non-splitting distance, resembling an MZM in a non-quantum-limit condition. This distinction may result from the dominant contribution of unconventional Rashba bands near Fermi energy from Au terminated surface. Our results provide a new platform for studying unconventional Rashba band and MZM in superconductors., Comment: 17 pages, 4 figures

The surge in wireless devices and data traffic volume necessitates more efficient transmission methods. Multicasting has garnered consistent attention as a means to fulfill the increasing demand for more efficient data transmission methods. Nevertheless, leveraging multicast wireless networks for spatio-temporally asynchronous data requests poses challenges. In this context, this paper introduces a new multicast mechanism called \emph{set-up based merged multicast (SMMC)} to minimize the delivery time of the requested file in wireless networks by considering the uncertainties inherent in wireless channels. The proposed mechanism comprises two phases. The first phase involves gathering asynchronous requests for a file from users experiencing diverse channel conditions. During this phase, packets of the requested file are transmitted individually in unicast mode within a specified set-up time. Following this, the second phase initiates multicast transmission, which sequentially handles the remaining packets of the file in multicast mode. In the proposed mechanism, we optimize the set-up time and transmission rates of both unicast and multicast modes to minimize the expected file delivery time by jointly taking into account the statistical characteristics of wireless channels, users' locations, and file popularity. Additionally, we also delve into a \emph{fine-tuned SMMC} by utilizing posterior information on the multicast group size and further improve the performance. Our performance evaluations reveal that the proposed SMMC outperforms conventional unicast methods, especially with high-demand data.

Neural scaling laws aim to characterize how out-of-sample error behaves as a function of model and training dataset size. Such scaling laws guide allocation of a computational resources between model and data processing to minimize error. However, existing theoretical support for neural scaling laws lacks rigor and clarity, entangling the roles of information and optimization. In this work, we develop rigorous information-theoretic foundations for neural scaling laws. This allows us to characterize scaling laws for data generated by a two-layer neural network of infinite width. We observe that the optimal relation between data and model size is linear, up to logarithmic factors, corroborating large-scale empirical investigations. Concise yet general results of the kind we establish may bring clarity to this topic and inform future investigations., Comment: arXiv admin note: text overlap with arXiv:2212.01365

As a fundamental structural feature, the symmetry of materials determines the exotic quantum properties in transition metal dichalcogenides (TMDs) with charge density wave (CDW). Breaking the inversion symmetry, the Janus structure, an artificially constructed lattice, provides an opportunity to tune the CDW states and the related properties. However, limited by the difficulties in atomic-level fabrication and material stability, the experimental visualization of the CDW states in 2D TMDs with Janus structure is still rare. Here, using surface selenization of VTe2, we fabricated monolayer Janus VTeSe. With scanning tunneling microscopy, an unusual root13-root13 CDW state with threefold rotational symmetry breaking was observed and characterized. Combined with theoretical calculations, we find this CDW state can be attributed to the charge modulation in the Janus VTeSe, beyond the conventional electron-phonon coupling. Our findings provide a promising platform for studying the CDW states and artificially tuning the electronic properties toward the applications.

Many intriguing quantum states of matter, such as unconventional superconductivity, magnetic phases and fractional quantum Hall physics, emergent from the spatially-correlated localized electrons in the flat band of solid materials. By using scanning tunneling microscopy and spectroscopy (STM/STS), we report the real-space investigation of correlated electrons in the flat band of superlattice 4Hb-TaSexS2-x. In contrast with the pristine 4Hb-TaS2, the selenium (Se) substitutions significantly affect the interfacial transfer of correlated electrons between the CDW states of 1T- and 1H-TaS2 layers, and contribute a real-space fractional electron-filling configurations with the distributed electron-filled and -void SoD clusters of 1T-layer. The site-specific STS spectra directly reveal their respective prominent spectra weight above EF and symmetric Mott-like spectra. In addition, the spatial distributions of these electron-filled SoDs in the 1T-layer of 4Hb-TaSe0.7S1.3 demonstrate different local short-range patterning, clearly indicating the complex neighboring interactions among the localized electrons in the flat band of 1T-layer. Our results not only provide an in-depth insight of correlated electrons in the flat CDW band, and provide a simple platform to manipulate the electron-correlation-related quantum states., Comment: 18 pages, 4 figures

Reflectance Confocal Microscopy (RCM) is a non-invasive imaging technique used in biomedical research and clinical dermatology. It provides virtual high-resolution images of the skin and superficial tissues, reducing the need for physical biopsies. RCM employs a laser light source to illuminate the tissue, capturing the reflected light to generate detailed images of microscopic structures at various depths. Recent studies explored AI and machine learning, particularly CNNs, for analyzing RCM images. Our study proposes a segmentation strategy based on textural features to identify clinically significant regions, empowering dermatologists in effective image interpretation and boosting diagnostic confidence. This approach promises to advance dermatological diagnosis and treatment.

Artificial quantum systems have emerged as indispensable platforms to realize exotic topological matter in a well-controlled manner. Here, we demonstrate topological quantum Heisenberg spin lattices, engineered with spin chains and two-dimensional spin arrays using spin 1/2 atoms on insulating films in a scanning tunnelling microscope (STM). We engineered with atomic precision both topological and trivial phases of the quantum spin model, realizing first- and second-order topological quantum magnets. Their many-body excitations were probed by single-atom electron spin resonance with ultrahigh energy resolution. The atomically-localized magnetic field of the STM tip allows us to directly visualize various topological bound modes including topological edge states, topological defects, and higher-order corner modes. Our results provide an important bottom-up approach to simulating exotic quantum many-body phases of interacting spins., Comment: Nature Nanotechnology (2024)

The collective modes of the superconducting order parameter fluctuation can provide key insights into the nature of the superconductor. Recently, a family of superconductors has emerged in non-magnetic kagome material AV3Sb5 (A=K, Rb, Cs), exhibiting fertile emergent phenomenology. However, the collective behaviors of Cooper pairs have not been studied. Here, we report a distinct collective mode in CsV3-xTaxSb5 using scanning tunneling microscope/spectroscopy. The spectral line-shape is well-described by one isotropic and one anisotropic superconducting gap, and a bosonic mode due to electron-mode coupling. With increasing x, the two gaps move closer in energy, merge into two isotropic gaps of equal amplitude, and then increase synchronously. The mode energy decreases monotonically to well below 2{\Delta} and survives even after the charge density wave order is suppressed. We propose the interpretation of this collective mode as Leggett mode between different superconducting components or the Bardasis-Schrieffer mode due to a subleading superconducting component., Comment: 11 pages, 4 figures

Artificial molecular rotors and motors hold great promise for functional nanomachines, but constructing diatomic rotors, crucial for these machines, is challenging due to surface constraints and limited chemical design. Here we report the construction of diatomic Cr-Cs and Fe-Cs rotors where a Cr or Fe atom revolves around a Cs atom at the Sb surface of the newly-discovered kagome superconductor CsV3Sb5. The rotation rate is controlled by bias voltage between the rotor and scanning tunneling microscope (STM) tip. The spatial distribution of rates exhibits C2 symmetry, might linked to the symmetry-breaking charge orders of CsV3Sb5. We have expanded rotor construction to include different transition metals (Cr, Fe, V) and alkali metals (Cs, K). Remarkably, designed configurations of rotors are achieved through STM manipulation. Rotor orbits and quantum states are precisely controlled by tunning inter-rotor distance. Our findings establish a novel platform for the atomically precise fabrication of atomic motors on symmetry-breaking quantum materials, paving the way for advanced nanoscale devices., Comment: 17pages, 4 figures

Vortices and bound states offer an effective means of comprehending the electronic properties of superconductors. Recently, surface dependent vortex core states have been observed in the newly discovered kagome superconductors CsV3Sb5. Although the spatial distribution of the sharp zero energy conductance peak appears similar to Majorana bound states arising from the superconducting Dirac surface states, its origin remains elusive. In this study, we present observations of tunable vortex bound states (VBSs) in two chemically doped kagome superconductors Cs(V1-xTrx)3Sb5 (Tr=Ta or Ti), using low temperature scanning tunneling microscopy/spectroscopy. The CsV3Sb5-derived kagome superconductors exhibit full gap pairing superconductivity accompanied by the absence of long range charge orders, in contrast to pristine CsV3Sb5. Zero energy conductance maps demonstrate a field-driven continuous reorientation transition of the vortex lattice, suggesting multiband superconductivity. The Ta doped CsV3Sb5 displays the conventional cross shaped spatial evolution of Caroli de Gennes Matricon bound states, while the Ti doped CsV3Sb5 exhibits a sharp, non split zero bias conductance peak (ZBCP) that persists over a long distance across the vortex. The spatial evolution of the non split ZBCP is robust against surface effects and external magnetic field but is related to the doping concentrations. Our study reveals the tunable VBSs in multiband chemically doped CsV3Sb5 system and offers fresh insights into previously reported Y shaped ZBCP in a non quantum limit condition at the surface of kagome superconductor., Comment: accepted by Science Bulletin DOI:10.1016/j.scib.2024.01.036

Previous theoretical results pertaining to meta-learning on sequences build on contrived assumptions and are somewhat convoluted. We introduce new information-theoretic tools that lead to an elegant and very general decomposition of error into three components: irreducible error, meta-learning error, and intra-task error. These tools unify analyses across many meta-learning challenges. To illustrate, we apply them to establish new results about in-context learning with transformers. Our theoretical results characterizes how error decays in both the number of training sequences and sequence lengths. Our results are very general; for example, they avoid contrived mixing time assumptions made by all prior results that establish decay of error with sequence length.

Common crowdsourcing systems average estimates of a latent quantity of interest provided by many crowdworkers to produce a group estimate. We develop a new approach -- predict-each-worker -- that leverages self-supervised learning and a novel aggregation scheme. This approach adapts weights assigned to crowdworkers based on estimates they provided for previous quantities. When skills vary across crowdworkers or their estimates correlate, the weighted sum offers a more accurate group estimate than the average. Existing algorithms such as expectation maximization can, at least in principle, produce similarly accurate group estimates. However, their computational requirements become onerous when complex models, such as neural networks, are required to express relationships among crowdworkers. Predict-each-worker accommodates such complexity as well as many other practical challenges. We analyze the efficacy of predict-each-worker through theoretical and computational studies. Among other things, we establish asymptotic optimality as the number of engagements per crowdworker grows., Comment: 33 pages, 3 figures

The complex correlated charge density wave (CDW) phases of 1T-TaS2 have attracted great attention due to their emergent quantum states, such as intricate CDW phase, Mott-Hubbard state, superconductivity and quantum spin liquid. The delicate interplay among the complex intra-/inter-layer electron-electron and electron-lattice interactions is the fundamental prerequisite of these exotic quantum states. Here, we report a real-space titration-like investigation of correlated CDW state in 1T-TaS2 upon hole-doping via low-temperature scanning tunneling microscopy (LT-STM). The gradual increased hole-doping results in the sequential emergence of electron voids, phase domains, stacking disordering and mixed phase/chiral domains attributed to the reduced electron correlations. The achiral intermediate ring-like clusters and nematic CDW states emerge at the intralayer chiral domain wall and interlayer heterochiral stacking regions via the chiral-overlapping configurations. The local reversible CDW manipulation is further realized by the non-equilibrium transient charge-injections of STM field-emission spectra. Our results provide an in-depth insight of this intricate correlated CDW state, and pave a way to realize exotic quantum states via the accurate tuning of interior interactions in correlated materials.

Transformer models trained on long sequences often achieve higher accuracy than short sequences. Unfortunately, conventional transformers struggle with long sequence training due to the overwhelming computation and memory requirements. Existing methods for long sequence training offer limited speedup and memory reduction, and may compromise accuracy. This paper presents a novel and efficient distributed training method, the Long Short-Sequence Transformer (LSS Transformer), for training transformer with long sequences. It distributes a long sequence into segments among GPUs, with each GPU computing a partial self-attention for its segment. Then, it uses a fused communication and a novel double gradient averaging technique to avoid the need to aggregate partial self-attention and minimize communication overhead. We evaluated the performance between LSS Transformer and the state-of-the-art Nvidia sequence parallelism on a Wikipedia enwik8 dataset. Results show that our proposed method lead to 5.6x faster and 10.2x more memory-efficient implementation compared to state-of-the-art sequence parallelism on 144 Nvidia V100 GPUs. Moreover, our algorithm scales to an extreme sequence length of 50,112 at 3,456 GPUs, achieving 161% super-linear parallel efficiency and a throughput of 32 petaflops.

The formation of charge density waves (CDW) is a long-standing open problem particularly in dimensions higher than one. Various observations in the vanadium antimonides discovered recently, such as the missing Kohn anomaly in the acoustic phonons or the latent heat at the transition $T_{\rm CDW}$ = 95 K , further underpin this notion. Here, we study the Kagome metal CsV$_3$Sb$_5$ using polarized inelastic light scattering. The electronic energy gap $2\Delta$ as derived from the redistribution of the continuum is much larger than expected from mean-field theory and reaches values above 20 for $2\Delta/k_{\rm B}T_{\rm CDW}$. The A$_{1g}$ phonon has a discontinuity at $T_{\rm CDW}$ and a precursor starting 20 K above $T_{\rm CDW}$. Density functional theory qualitatively reproduces the redistribution of the electronic continuum at the CDW transition and the phonon energies of the pristine and distorted structures. The linewidths of all A$_{1g}$ and E$_{2g}$ phonon lines including those emerging below $T_{\rm CDW}$ were analyzed in terms of anharmonic symmetric decay revealing strong phonon-phonon coupling. In addition, we observe two CDW amplitude modes (AMs): one in A$_{1g}$ symmetry and one in E$_{2g}$ symmetry. The temperature dependence of both modes deviates from the prediction of mean-field theory. The A$_{1g}$ AM displays an asymmetric Fano-type lineshape, suggestive of strong electron-phonon coupling. The asymmetric A$_{1g}$ AM, along with the discontinuity of the A$_{1g}$ phonon, the large phonon-phonon coupling parameters and the large gap ratio, indicate the importance of anharmonic strong phonon-phonon and electron-phonon coupling for the CDW formation in CsV$_3$Sb$_5$., Comment: 19 pages, 5 figures