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Significant success has been achieved in fabricating angstrom-scale artificial solid ionic channels aiming to replicate the biological ion channels (BICs).Besides high selectivity, BICs also exhibit sophisticated ion gating and interplay. However, such behavior and functionality are seldomly recreated in the artificial counterparts due to the insufficient understanding of the molecular origin. Here we report cooperative and inhibitory ion transport in angstrom-scale acetate functionalized MoS2 two dimensional channels., Comment: 34 pages for main text and 40 pages for SI

Protein-ligand binding is the process by which a small molecule (drug or inhibitor) attaches to a target protein. The binding affinity, which refers to the strength of this interaction, is central to many important problems in bioinformatics such as drug design. An extensive amount of work has been devoted to predicting binding affinity over the past decades due to its significance. In this paper, we review all significant recent works, focusing on the methods, features, and benchmark datasets. We have observed a rising trend in the use of traditional machine learning and deep learning models for predicting binding affinity, accompanied by an increasing amount of data on proteins and small drug-like molecules. While prediction results are constantly improving, we also identify several open questions and potential directions that remain unexplored in the field. This paper could serve as an excellent starting point for machine learning researchers who wish to engage in the study of binding affinity, or for anyone with general interests in machine learning, drug discovery, and bioinformatics.

A quantum network provides an infrastructure connecting quantum devices with revolutionary computing, sensing, and communication capabilities. As the best-known application of a quantum network, quantum key distribution (QKD) shares secure keys guaranteed by the laws of quantum mechanics. A quantum satellite constellation offers a solution to facilitate the quantum network on a global scale. The Micius satellite has verified the feasibility of satellite quantum communications, however, scaling up quantum satellite constellations is challenging, requiring small lightweight satellites, portable ground stations and real-time secure key exchange. Here we tackle these challenges and report the development of a quantum microsatellite capable of performing space-to-ground QKD using portable ground stations. The quantum microsatellite features a payload weighing approximately 23 kg, while the portable ground station weighs about 100 kg. These weights represent reductions by more than an order and two orders of magnitude, respectively, compared to the Micius satellite. Additionally, we multiplex bidirectional satellite-ground optical communication with quantum communication, enabling key distillation and secure communication in real-time. Using the microsatellite and the portable ground stations, we demonstrate satellite-based QKD with multiple ground stations and achieve the sharing of up to 0.59 million bits of secure keys during a single satellite pass. The compact quantum payload can be readily assembled on existing space stations or small satellites, paving the way for a satellite-constellation-based quantum and classical network for widespread real-life applications., Comment: 40 pages, 8 figures

Multi-modal recommender systems (MRSs) are pivotal in diverse online web platforms and have garnered considerable attention in recent years. However, previous studies overlook the challenges of (1) noisy multi-modal content, (2) noisy user feedback, and (3) aligning multi-modal content with user feedback. In order to tackle these challenges, we propose Denoising and Aligning Multi-modal Recommender System (DA-MRS). To mitigate multi-modal noise, DA-MRS first constructs item-item graphs determined by consistent content similarity across modalities. To denoise user feedback, DA-MRS associates the probability of observed feedback with multi-modal content and devises a denoised BPR loss. Furthermore, DA-MRS implements Alignment guided by User preference to enhance task-specific item representation and Alignment guided by graded Item relations to provide finer-grained alignment. Extensive experiments verify that DA-MRS is a plug-and-play framework and achieves significant and consistent improvements across various datasets, backbone models, and noisy scenarios.

Since the weak convergence for stochastic processes does not account for the growth of information over time which is represented by the underlying filtration, a slightly erroneous stochastic model in weak topology may cause huge loss in multi-periods decision making problems. To address such discontinuities Aldous introduced the extended weak convergence, which can fully characterise all essential properties, including the filtration, of stochastic processes; however was considered to be hard to find efficient numerical implementations. In this paper, we introduce a novel metric called High Rank PCF Distance (HRPCFD) for extended weak convergence based on the high rank path development method from rough path theory, which also defines the characteristic function for measure-valued processes. We then show that such HRPCFD admits many favourable analytic properties which allows us to design an efficient algorithm for training HRPCFD from data and construct the HRPCF-GAN by using HRPCFD as the discriminator for conditional time series generation. Our numerical experiments on both hypothesis testing and generative modelling validate the out-performance of our approach compared with several state-of-the-art methods, highlighting its potential in broad applications of synthetic time series generation and in addressing classic financial and economic challenges, such as optimal stopping or utility maximisation problems.

Ultrathin topological insulator membranes are building blocks of exotic quantum matter. However, traditional epitaxy of these materials does not facilitate stacking in arbitrary orders, while mechanical exfoliation from bulk crystals is also challenging due to the non-negligible interlayer coupling therein. Here we liberate millimeter-scale films of topological insulator Bi$_2$Se$_3$, grown by molecular beam epitaxy, down to 3 quintuple layers. We characterize the preservation of the topological surface states and quantum well states in transferred Bi$_{2}$Se$_{3}$ films using angle-resolved photoemission spectroscopy. Leveraging the photon-energy-dependent surface sensitivity, the photoemission spectra taken with $6$ eV and $21.2$ eV photons reveal a transfer-induced migration of the topological surface states from the top to the inner layers. By establishing clear electronic structures of the transferred films and unveiling the wavefunction relocation of the topological surface states, our work paves the physics foundation crucial for the future fabrication of artificially stacked topological materials with single-layer precision., Comment: 4 figures

The spectra of rogue waves of Manakov equations that exist in both focusing or defocusing regimes are derived in analytic form. These spectra are asymmetric during their whole expansion-contraction cycle. They have triangular shape at each side of the spectrum in the log scale. Such spectra are characterised by two quantities: the slopes of the spectra and the spectral jump at zero frequency. We confirm our analytical results using numerical simulations., Comment: 10 pages, 5 figures

Federated optimization studies the problem of collaborative function optimization among multiple clients (e.g. mobile devices or organizations) under the coordination of a central server. Since the data is collected separately by each client and always remains decentralized, federated optimization preserves data privacy and allows for large-scale computing, which makes it a promising decentralized machine learning paradigm. Though it is often deployed for tasks that are online in nature, e.g., next-word prediction on keyboard apps, most works formulate it as an offline problem. The few exceptions that consider federated bandit optimization are limited to very simplistic function classes, e.g., linear, generalized linear, or non-parametric function class with bounded RKHS norm, which severely hinders its practical usage. In this paper, we propose a new algorithm, named Fed-GO-UCB, for federated bandit optimization with generic non-linear objective function. Under some mild conditions, we rigorously prove that Fed-GO-UCB is able to achieve sub-linear rate for both cumulative regret and communication cost. At the heart of our theoretical analysis are distributed regression oracle and individual confidence set construction, which can be of independent interests. Empirical evaluations also demonstrate the effectiveness of the proposed algorithm., Comment: 23 pages, 3 figures

Black-box optimization (BBO) has become increasingly relevant for tackling complex decision-making problems, especially in public policy domains such as police redistricting. However, its broader application in public policymaking is hindered by the complexity of defining feasible regions and the high-dimensionality of decisions. This paper introduces a novel BBO framework, termed as the Conditional And Generative Black-box Optimization (CageBO). This approach leverages a conditional variational autoencoder to learn the distribution of feasible decisions, enabling a two-way mapping between the original decision space and a simplified, constraint-free latent space. The CageBO efficiently handles the implicit constraints often found in public policy applications, allowing for optimization in the latent space while evaluating objectives in the original space. We validate our method through a case study on large-scale police redistricting problems in Atlanta, Georgia. Our results reveal that our CageBO offers notable improvements in performance and efficiency compared to the baselines.

Experimental manipulation of superconductivity is of paramount importance, not only for practical applications but also for identifying the key factors involved in electron pairing. In this work, we have undertaken a meticulous study of the superconductivity in a series of titanium compounds with a rocksalt structure, synthesized as epitaxial films. We find that substituting nitrogen (N) for oxygen (O) in titanium monoxide (TiO) with the stoichiometry close to TiO$_{0.6}$N$_{0.4}$ leads to superconductivity with a transition temperature (T$_c$) of ~2.6 K, about five times higher than that of TiO at ~0.5 K and half as high as the T$_c$ of ~6 K in titanium nitride (TiN). However, Eliashberg theoretical calculations predict similar Tc in TiO, Ti oxynitride and TiN. The analysis of electron mean free path suggests the presence of significant disorder in TiO and a remarkable reduction in the impact of disorder in oxynitrides. Density functional theory (DFT) calculations reveal that disorder decreases the coherence of electronic states for non-zero momenta, which would degrade the influence of electron-phonon. Our findings demonstrate the disorder and superconductivity depend strongly on the N/O ratio, highlighting the critical role of disorder for superconductivity in this series of Ti(O,N) materials.

The convergence of the first order Euler scheme and an approximative variant thereof, along with convergence rates, are established for rough differential equations driven by c\`adl\`ag paths satisfying a suitable criterion, namely the so-called Property (RIE), along time discretizations with vanishing mesh size. This property is then verified for almost all sample paths of Brownian motion, It\^o processes, L\'evy processes and general c\`adl\`ag semimartingales, as well as the driving signals of both mixed and rough stochastic differential equations, relative to various time discretizations. Consequently, we obtain pathwise convergence in p-variation of the Euler--Maruyama scheme for stochastic differential equations driven by these processes., Comment: 43 pages

Recommendation systems rely on historical clicks to learn user interests and provide appropriate items. However, current studies tend to treat clicks equally, which may ignore the assorted intensities of user interests in different clicks. In this paper, we aim to achieve multi-granularity Click confidence Learning via Self-Distillation in recommendation (CLSD). Due to the lack of supervised signals in click confidence, we first apply self-supervised learning to obtain click confidence scores via a global self-distillation method. After that, we define a local confidence function to adapt confidence scores at the user group level, since the confidence distributions can be varied among user groups. With the combination of multi-granularity confidence learning, we can distinguish the quality of clicks and model user interests more accurately without involving extra data and model structures. The significant improvements over different backbones on industrial offline and online experiments in a real-world recommender system prove the effectiveness of our model. Recently, CLSD has been deployed on a large-scale recommender system, affecting over 400 million users.

Personalized recommendation relies on user historical behaviors to provide user-interested items, and thus seriously struggles with the data sparsity issue. A powerful positive item augmentation is beneficial to address the sparsity issue, while few works could jointly consider both the accuracy and diversity of these augmented training labels. In this work, we propose a novel model-agnostic Diversified self-distillation guided positive augmentation (DivSPA) for accurate and diverse positive item augmentations. Specifically, DivSPA first conducts three types of retrieval strategies to collect high-quality and diverse positive item candidates according to users' overall interests, short-term intentions, and similar users. Next, a self-distillation module is conducted to double-check and rerank these candidates as the final positive augmentations. Extensive offline and online evaluations verify the effectiveness of our proposed DivSPA on both accuracy and diversity. DivSPA is simple and effective, which could be conveniently adapted to other base models and systems. Currently, DivSPA has been deployed on multiple widely-used real-world recommender systems.

Visual retrieval tasks such as image retrieval and person re-identification (Re-ID) aim at effectively and thoroughly searching images with similar content or the same identity. After obtaining retrieved examples, re-ranking is a widely adopted post-processing step to reorder and improve the initial retrieval results by making use of the contextual information from semantically neighboring samples. Prevailing re-ranking approaches update distance metrics and mostly rely on inefficient crosscheck set comparison operations while computing expanded neighbors based distances. In this work, we present an efficient re-ranking method which refines initial retrieval results by updating features. Specifically, we reformulate re-ranking based on Graph Convolution Networks (GCN) and propose a novel Graph Convolution based Re-ranking (GCR) for visual retrieval tasks via feature propagation. To accelerate computation for large-scale retrieval, a decentralized and synchronous feature propagation algorithm which supports parallel or distributed computing is introduced. In particular, the plain GCR is extended for cross-camera retrieval and an improved feature propagation formulation is presented to leverage affinity relationships across different cameras. It is also extended for video-based retrieval, and Graph Convolution based Re-ranking for Video (GCRV) is proposed by mathematically deriving a novel profile vector generation method for the tracklet. Without bells and whistles, the proposed approaches achieve state-of-the-art performances on seven benchmark datasets from three different tasks, i.e., image retrieval, person Re-ID and video-based person Re-ID., Comment: Code is publicly available: https://github.com/WesleyZhang1991/GCN_rerank

Image-text retrieval is a central problem for understanding the semantic relationship between vision and language, and serves as the basis for various visual and language tasks. Most previous works either simply learn coarse-grained representations of the overall image and text, or elaborately establish the correspondence between image regions or pixels and text words. However, the close relations between coarse- and fine-grained representations for each modality are important for image-text retrieval but almost neglected. As a result, such previous works inevitably suffer from low retrieval accuracy or heavy computational cost. In this work, we address image-text retrieval from a novel perspective by combining coarse- and fine-grained representation learning into a unified framework. This framework is consistent with human cognition, as humans simultaneously pay attention to the entire sample and regional elements to understand the semantic content. To this end, a Token-Guided Dual Transformer (TGDT) architecture which consists of two homogeneous branches for image and text modalities, respectively, is proposed for image-text retrieval. The TGDT incorporates both coarse- and fine-grained retrievals into a unified framework and beneficially leverages the advantages of both retrieval approaches. A novel training objective called Consistent Multimodal Contrastive (CMC) loss is proposed accordingly to ensure the intra- and inter-modal semantic consistencies between images and texts in the common embedding space. Equipped with a two-stage inference method based on the mixed global and local cross-modal similarity, the proposed method achieves state-of-the-art retrieval performances with extremely low inference time when compared with representative recent approaches., Comment: Code is publicly available: https://github.com/LCFractal/TGDT