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The intrinsic morphology of stellar components within HI-bearing dwarf galaxies remains a topic of uncertainty. Leveraging the galaxy dataset derived from the cross-matched catalog of the Arecibo Legacy Fast Arecibo L-band Feed Array HI 21cm line survey and the Sloan Digital Sky Survey, we employ a Markov Chain Monte Carlo methodology and assume a triaxial model to scrutinize the inherent stellar distributions of these HI-bearing dwarf galaxies. Our analysis indicates a preference for oblate-triaxial models with $C

We report the evidence of a hidden black hole (BH) in a low-mass galaxy, MaNGA 9885-9102, and provide a new method to identify active BH in low mass galaxies. This galaxy is originally selected from the MaNGA survey with distinctive bipolar H$\alpha$ blobs at the minor axis. The bipolar feature can be associated with AGN activity, while the two blobs are classified as the H II regions on the BPT diagram, making the origins confusing. The Swift UV continuum shows that the two blobs do not have UV counterparts, suggesting that the source of ionization is out of the blobs. Consistent with this, the detailed photoionization models prefer to AGN rather than star-forming origin with a significance of 5.8$\sigma$. The estimated BH mass is $M_{\rm BH}\sim$7.2$\times 10^5 M_\odot$ from the $M_{\rm BH}-\sigma_*$ relationship. This work introduces a novel method for detecting the light echo of BHs, potentially extending to intermediate mass, in low metallicity environments where the traditional BPT diagram fails., Comment: 15 pages, 11 figures, accepted in ApJL

Photo-realistic and controllable 3D avatars are crucial for various applications such as virtual and mixed reality (VR/MR), telepresence, gaming, and film production. Traditional methods for avatar creation often involve time-consuming scanning and reconstruction processes for each avatar, which limits their scalability. Furthermore, these methods do not offer the flexibility to sample new identities or modify existing ones. On the other hand, by learning a strong prior from data, generative models provide a promising alternative to traditional reconstruction methods, easing the time constraints for both data capture and processing. Additionally, generative methods enable downstream applications beyond reconstruction, such as editing and stylization. Nonetheless, the research on generative 3D avatars is still in its infancy, and therefore current methods still have limitations such as creating static avatars, lacking photo-realism, having incomplete facial details, or having limited drivability. To address this, we propose a text-conditioned generative model that can generate photo-realistic facial avatars of diverse identities, with more complete details like hair, eyes and mouth interior, and which can be driven through a powerful non-parametric latent expression space. Specifically, we integrate the generative and editing capabilities of latent diffusion models with a strong prior model for avatar expression driving. Our model can generate and control high-fidelity avatars, even those out-of-distribution. We also highlight its potential for downstream applications, including avatar editing and single-shot avatar reconstruction.

We analyze the properties of a rare population, the strongly bulge-dominated early-type galaxies (referred to as sBDEs) with significant HI gas, using the databases from the FAST All Sky HI survey (FASHI) and the Arecibo Legacy Fast ALFA (ALFALFA) survey. We select the sBDEs from the Sloan Digital Sky Survey (SDSS) and cross-match with the FASHI-ALFALFA combined HI sample, resulting in 104 HI-rich sBDEs. These sBDEs tend to have extremely high HI reservoirs, which is rare in previous studies such as ATLAS$^{3D}$. 70% of the selected sBDEs are classified as quiescent galaxies, even though they have a large HI reservoir. We study the properties of these sBDEs from five main aspects: stellar population, gas-phase metallicity, stacked HI spectra, environment, and spatially resolved MaNGA data. The majority of HI-rich sBDEs appear to show lower gas-phase metallicity and are located in significantly lower-density environments, suggesting an external origin for their HI gas. We find that star-forming sBDEs exhibit statistically higher star formation efficiency and slightly older stellar populations compared to normal star-forming galaxies, suggesting a recent star formation on Gyr-timescale. They also show narrower and more concentrated HI profiles compared to control star-forming galaxies, which may explain their higher star formation efficiency., Comment: 18 pages, 14 figures, 1 table. Accepted for publication in ApJ

We present an analysis of the ellipticities of galaxy groups, derived from the spatial distribution of member galaxies, revealing a notable incongruity between the observed local galaxy groups and their counterparts in the Lambda cold dark matter cosmology. Specifically, our investigation reveals a substantial disparity in the ellipticities of observed groups with masses \mbox{$10^{13.0}

Incorporating Euclidean symmetries (e.g. rotation equivariance) as inductive biases into graph neural networks has improved their generalization ability and data efficiency in unbounded physical dynamics modeling. However, in various scientific and engineering applications, the symmetries of dynamics are frequently discrete due to the boundary conditions. Thus, existing GNNs either overlook necessary symmetry, resulting in suboptimal representation ability, or impose excessive equivariance, which fails to generalize to unobserved symmetric dynamics. In this work, we propose a general Discrete Equivariant Graph Neural Network (DEGNN) that guarantees equivariance to a given discrete point group. Specifically, we show that such discrete equivariant message passing could be constructed by transforming geometric features into permutation-invariant embeddings. Through relaxing continuous equivariant constraints, DEGNN can employ more geometric feature combinations to approximate unobserved physical object interaction functions. Two implementation approaches of DEGNN are proposed based on ranking or pooling permutation-invariant functions. We apply DEGNN to various physical dynamics, ranging from particle, molecular, crowd to vehicle dynamics. In twenty scenarios, DEGNN significantly outperforms existing state-of-the-art approaches. Moreover, we show that DEGNN is data efficient, learning with less data, and can generalize across scenarios such as unobserved orientation.

Multivariate time series prediction is widely used in daily life, which poses significant challenges due to the complex correlations that exist at multi-grained levels. Unfortunately, the majority of current time series prediction models fail to simultaneously learn the correlations of multivariate time series at multi-grained levels, resulting in suboptimal performance. To address this, we propose a Multi-Grained Correlations-based Prediction (MGCP) Network, which simultaneously considers the correlations at three granularity levels to enhance prediction performance. Specifically, MGCP utilizes Adaptive Fourier Neural Operators and Graph Convolutional Networks to learn the global spatiotemporal correlations and inter-series correlations, enabling the extraction of potential features from multivariate time series at fine-grained and medium-grained levels. Additionally, MGCP employs adversarial training with an attention mechanism-based predictor and conditional discriminator to optimize prediction results at coarse-grained level, ensuring high fidelity between the generated forecast results and the actual data distribution. Finally, we compare MGCP with several state-of-the-art time series prediction algorithms on real-world benchmark datasets, and our results demonstrate the generality and effectiveness of the proposed model.

Learning to represent and simulate the dynamics of physical systems is a crucial yet challenging task. Existing equivariant Graph Neural Network (GNN) based methods have encapsulated the symmetry of physics, \emph{e.g.}, translations, rotations, etc, leading to better generalization ability. Nevertheless, their frame-to-frame formulation of the task overlooks the non-Markov property mainly incurred by unobserved dynamics in the environment. In this paper, we reformulate dynamics simulation as a spatio-temporal prediction task, by employing the trajectory in the past period to recover the Non-Markovian interactions. We propose Equivariant Spatio-Temporal Attentive Graph Networks (ESTAG), an equivariant version of spatio-temporal GNNs, to fulfill our purpose. At its core, we design a novel Equivariant Discrete Fourier Transform (EDFT) to extract periodic patterns from the history frames, and then construct an Equivariant Spatial Module (ESM) to accomplish spatial message passing, and an Equivariant Temporal Module (ETM) with the forward attention and equivariant pooling mechanisms to aggregate temporal message. We evaluate our model on three real datasets corresponding to the molecular-, protein- and macro-level. Experimental results verify the effectiveness of ESTAG compared to typical spatio-temporal GNNs and equivariant GNNs., Comment: The paper has been published to the conference of NeurIPS 2023

Molecule-and-text cross-modal representation learning has emerged as a promising direction for enhancing the quality of molecular representation, thereby improving performance in various scientific fields, including drug discovery and materials science. Existing studies adopt a global alignment approach to learn the knowledge from different modalities. These global alignment approaches fail to capture fine-grained information, such as molecular fragments and their corresponding textual description, which is crucial for downstream tasks. Furthermore, it is incapable to model such information using a similar global alignment strategy due to data scarcity of paired local part annotated data from existing datasets. In this paper, we propose Atomas, a multi-modal molecular representation learning framework to jointly learn representations from SMILES string and text. We design a Hierarchical Adaptive Alignment model to concurrently learn the fine-grained fragment correspondence between two modalities and align these representations of fragments in three levels. Additionally, Atomas's end-to-end training framework incorporates the tasks of understanding and generating molecule, thereby supporting a wider range of downstream tasks. In the retrieval task, Atomas exhibits robust generalization ability and outperforms the baseline by 30.8% of recall@1 on average. In the generation task, Atomas achieves state-of-the-art results in both molecule captioning task and molecule generation task. Moreover, the visualization of the Hierarchical Adaptive Alignment model further confirms the chemical significance of our approach. Our codes can be found at https://anonymous.4open.science/r/Atomas-03C3.

The core challenge of de novo protein design lies in creating proteins with specific functions or properties, guided by certain conditions. Current models explore to generate protein using structural and evolutionary guidance, which only provide indirect conditions concerning functions and properties. However, textual annotations of proteins, especially the annotations for protein domains, which directly describe the protein's high-level functionalities, properties, and their correlation with target amino acid sequences, remain unexplored in the context of protein design tasks. In this paper, we propose Protein-Annotation Alignment Generation (PAAG), a multi-modality protein design framework that integrates the textual annotations extracted from protein database for controllable generation in sequence space. Specifically, within a multi-level alignment module, PAAG can explicitly generate proteins containing specific domains conditioned on the corresponding domain annotations, and can even design novel proteins with flexible combinations of different kinds of annotations. Our experimental results underscore the superiority of the aligned protein representations from PAAG over 7 prediction tasks. Furthermore, PAAG demonstrates a nearly sixfold increase in generation success rate (24.7% vs 4.7% in zinc finger, and 54.3% vs 8.7% in the immunoglobulin domain) in comparison to the existing model.

Ultra-diffuse galaxies, characterized by comparable effective radii to the Milky Way but possessing 100-1,000 times fewer stars, offer a unique opportunity to garner novel insights into the mechanisms governing galaxy formation. Nevertheless, the existing corpus of observational and simulation studies has not yet yielded a definitive constraint or comprehensive consensus on the formation mechanisms underlying ultra-diffuse galaxies. In this study, we delve into the properties of ultra-diffuse galaxies enriched with neutral hydrogen using a semi-analytic method, with the explicit aim of constraining existing ultra-diffuse galaxy formation models. We find that the gas-rich ultra-diffuse galaxies are statistically not failed $L^{\star}$ galaxies nor dark matter deficient galaxies. In statistical terms, these ultra-diffuse galaxies exhibit comparable halo concentration, but higher baryonic mass fraction, as well as higher stellar and gas specific angular momentum, in comparison to typical dwarf galaxy counterparts. Our analysis unveils that higher gas specific angular momentum serves as the underlying factor elucidating the observed heightened baryonic mass fractions, diminished star formation efficiency, expanded stellar disk sizes, and reduced stellar densities in ultra-diffuse galaxies. Our findings make significant contributions to advancing our knowledge of ultra-diffuse galaxy formation and shed light on the intricate interplay between gas dynamics and the evolution of galaxies., Comment: comments welcome

Cold-start rating prediction is a fundamental problem in recommender systems that has been extensively studied. Many methods have been proposed that exploit explicit relations among existing data, such as collaborative filtering, social recommendations and heterogeneous information network, to alleviate the data insufficiency issue for cold-start users and items. However, the explicit relations constructed based on data between different roles may be unreliable and irrelevant, which limits the performance ceiling of the specific recommendation task. Motivated by this, in this paper, we propose a flexible framework dubbed heterogeneous interaction rating network (HIRE). HIRE dose not solely rely on the pre-defined interaction pattern or the manually constructed heterogeneous information network. Instead, we devise a Heterogeneous Interaction Module (HIM) to jointly model the heterogeneous interactions and directly infer the important interactions via the observed data. In the experiments, we evaluate our model under three cold-start settings on three real-world datasets. The experimental results show that HIRE outperforms other baselines by a large margin. Furthermore, we visualize the inferred interactions of HIRE to confirm the contribution of our model., Comment: 14 pages, 9 figures

We investigate the baryonic Tully-Fisher relation in low surface brightness galaxies selected from the Arecibo Legacy Fast ALFA survey. We find that the $\rm HI$-bearing low surface brightness galaxies still follow the baryonic Tully-Fisher relation of typical late-type galaxies, with a slope of approximately 4 in the baryonic mass versus rotational velocity diagram on the logarithmic scale, i.e., $M_{\rm{b}}\propto v_{\rm{rot}}^4$. Our findings suggest that the matter distributions in low surface brightness galaxies may resemble that of general late-type galaxies, and hint that low surface brightness galaxies may not originate from dark matter halos of low densities or stronger/weaker feedback processes, but may emerge from dark matter halos with high spin values.

Leveraging the datasets of galaxy triplets and large-scale filaments obtained from the Sloan Digital Sky Survey, we scrutinize the alignment of the three sides of the triangles formed by galaxy triplets and the normal vectors of the triplet planes within observed large-scale filaments. Our statistical investigation reveals that the longest and median sides of the galaxy triplets exhibit a robust alignment with the spines of their host large-scale filaments, while the shortest sides show no or only weak alignment with the filaments. Additionally, the normal vectors of triplets tend to be perpendicular to the filaments. The alignment signal diminishes rapidly with the increasing distance from the triplet to the filament spine, and is primarily significant for triplets located within distances shorter than $0.2$~Mpc$/h$, with a confidence level exceeding $20\sigma$. Moreover, in comparison to compact galaxy triplets, the alignment signal is more conspicuous among the loose triplets. This alignment analysis contributes to the formulation of a framework depicting the clustering and relaxation of galaxies within cosmological large-scale filament regimes, providing deeper insights into the intricate interactions between galaxies and their pivotal role in shaping galaxy groups., Comment: Accepted for publication in MNRAS Letters

Geometric graph is a special kind of graph with geometric features, which is vital to model many scientific problems. Unlike generic graphs, geometric graphs often exhibit physical symmetries of translations, rotations, and reflections, making them ineffectively processed by current Graph Neural Networks (GNNs). To tackle this issue, researchers proposed a variety of Geometric Graph Neural Networks equipped with invariant/equivariant properties to better characterize the geometry and topology of geometric graphs. Given the current progress in this field, it is imperative to conduct a comprehensive survey of data structures, models, and applications related to geometric GNNs. In this paper, based on the necessary but concise mathematical preliminaries, we provide a unified view of existing models from the geometric message passing perspective. Additionally, we summarize the applications as well as the related datasets to facilitate later research for methodology development and experimental evaluation. We also discuss the challenges and future potential directions of Geometric GNNs at the end of this survey.

Graph Neural Networks (GNNs) have been widely adopted for drug discovery with molecular graphs. Nevertheless, current GNNs mainly excel in leveraging short-range interactions (SRI) but struggle to capture long-range interactions (LRI), both of which are crucial for determining molecular properties. To tackle this issue, we propose a method to abstract the collective information of atomic groups into a few $\textit{Neural Atoms}$ by implicitly projecting the atoms of a molecular. Specifically, we explicitly exchange the information among neural atoms and project them back to the atoms' representations as an enhancement. With this mechanism, neural atoms establish the communication channels among distant nodes, effectively reducing the interaction scope of arbitrary node pairs into a single hop. To provide an inspection of our method from a physical perspective, we reveal its connection to the traditional LRI calculation method, Ewald Summation. The Neural Atom can enhance GNNs to capture LRI by approximating the potential LRI of the molecular. We conduct extensive experiments on four long-range graph benchmarks, covering graph-level and link-level tasks on molecular graphs. We achieve up to a 27.32% and 38.27% improvement in the 2D and 3D scenarios, respectively. Empirically, our method can be equipped with an arbitrary GNN to help capture LRI. Code and datasets are publicly available in https://github.com/tmlr-group/NeuralAtom.

A natural way to design a negotiation dialogue system is via self-play RL: train an agent that learns to maximize its performance by interacting with a simulated user that has been designed to imitate human-human dialogue data. Although this procedure has been adopted in prior work, we find that it results in a fundamentally flawed system that fails to learn the value of compromise in a negotiation, which can often lead to no agreements (i.e., the partner walking away without a deal), ultimately hurting the model's overall performance. We investigate this observation in the context of the DealOrNoDeal task, a multi-issue negotiation over books, hats, and balls. Grounded in negotiation theory from Economics, we modify the training procedure in two novel ways to design agents with diverse personalities and analyze their performance with human partners. We find that although both techniques show promise, a selfish agent, which maximizes its own performance while also avoiding walkaways, performs superior to other variants by implicitly learning to generate value for both itself and the negotiation partner. We discuss the implications of our findings for what it means to be a successful negotiation dialogue system and how these systems should be designed in the future., Comment: Accepted at EMNLP 2023 (Main)

The relativistic mean-field model, augmented with three types of center-of-mass corrections and two types of rotational corrections, is employed to investigate the ground-state properties of helium, beryllium, and carbon isotopes. The efficacy of the mean-field approach in describing the binding energies, quadrupole deformations, root-mean-square charge radii, root-mean-square matter radii, and neutron skins of these light nuclei is evaluated. By averaging the binding energies obtained from six selected effective interactions, a mass-dependent behavior of the mean-field approximation is elucidated. The findings from radii reveal that, unlike in heavy nuclei, the exchange terms of the center-of-mass correction play an indispensable role in accurately describing the radii of light nuclei. The mean-field approximation, when augmented with center-of-mass and rotational corrections, effectively reproduces the energies and radii of light nuclei. However, due to the absence of many-body correlations between valence neutrons, the mean-field approximation falls short in describing the deformations and shell evolutions of the helium and beryllium isotopic chains., Comment: 14 pages, 6 figures

Pseudo labeling (PL) is a wide-applied strategy to enlarge the labeled dataset by self-annotating the potential samples during the training process. Several works have shown that it can improve the graph learning model performance in general. However, we notice that the incorrect labels can be fatal to the graph training process. Inappropriate PL may result in the performance degrading, especially on graph data where the noise can propagate. Surprisingly, the corresponding error is seldom theoretically analyzed in the literature. In this paper, we aim to give deep insights of PL on graph learning models. We first present the error analysis of PL strategy by showing that the error is bounded by the confidence of PL threshold and consistency of multi-view prediction. Then, we theoretically illustrate the effect of PL on convergence property. Based on the analysis, we propose a cautious pseudo labeling methodology in which we pseudo label the samples with highest confidence and multi-view consistency. Finally, extensive experiments demonstrate that the proposed strategy improves graph learning process and outperforms other PL strategies on link prediction and node classification tasks.

Graph Neural Networks (GNNs) with equivariant properties have emerged as powerful tools for modeling complex dynamics of multi-object physical systems. However, their generalization ability is limited by the inadequate consideration of physical inductive biases: (1) Existing studies overlook the continuity of transitions among system states, opting to employ several discrete transformation layers to learn the direct mapping between two adjacent states; (2) Most models only account for first-order velocity information, despite the fact that many physical systems are governed by second-order motion laws. To incorporate these inductive biases, we propose the Second-order Equivariant Graph Neural Ordinary Differential Equation (SEGNO). Specifically, we show how the second-order continuity can be incorporated into GNNs while maintaining the equivariant property. Furthermore, we offer theoretical insights into SEGNO, highlighting that it can learn a unique trajectory between adjacent states, which is crucial for model generalization. Additionally, we prove that the discrepancy between this learned trajectory of SEGNO and the true trajectory is bounded. Extensive experiments on complex dynamical systems including molecular dynamics and motion capture demonstrate that our model yields a significant improvement over the state-of-the-art baselines.

It has been discovered that Graph Convolutional Networks (GCNs) encounter a remarkable drop in performance when multiple layers are piled up. The main factor that accounts for why deep GCNs fail lies in over-smoothing, which isolates the network output from the input with the increase of network depth, weakening expressivity and trainability. In this paper, we start by investigating refined measures upon DropEdge -- an existing simple yet effective technique to relieve over-smoothing. We term our method as DropEdge++ for its two structure-aware samplers in contrast to DropEdge: layer-dependent sampler and feature-dependent sampler. Regarding the layer-dependent sampler, we interestingly find that increasingly sampling edges from the bottom layer yields superior performance than the decreasing counterpart as well as DropEdge. We theoretically reveal this phenomenon with Mean-Edge-Number (MEN), a metric closely related to over-smoothing. For the feature-dependent sampler, we associate the edge sampling probability with the feature similarity of node pairs, and prove that it further correlates the convergence subspace of the output layer with the input features. Extensive experiments on several node classification benchmarks, including both full- and semi- supervised tasks, illustrate the efficacy of DropEdge++ and its compatibility with a variety of backbones by achieving generally better performance over DropEdge and the no-drop version., Comment: IEEE Transactions on Neural Networks and Learning Systems, 2023

Radar as a remote sensing technology has been used to analyze human activity for decades. Despite all the great features such as motion sensitivity, privacy preservation, penetrability, and more, radar has limited spatial degrees of freedom compared to optical sensors and thus makes it challenging to sense crowded environments without prior information. In this paper, we develop a novel dual-sensing system, in which a vision sensor is leveraged to guide digital beamforming in a multiple-input multiple-output (MIMO) radar. Also, we develop a calibration algorithm to align the two types of sensors and show that the calibrated dual system achieves about two centimeters precision in three-dimensional space within a field of view of $75^\circ$ by $65^\circ$ and for a range of two meters. Finally, we show that the proposed approach is capable of detecting the vital signs simultaneously for a group of closely spaced subjects, sitting and standing, in a cluttered environment, which highlights a promising direction for vital signs detection in realistic environments.

Many patients with chronic diseases resort to multiple medications to relieve various symptoms, which raises concerns about the safety of multiple medication use, as severe drug-drug antagonism can lead to serious adverse effects or even death. This paper presents a Decision Support System, called DSSDDI, based on drug-drug interactions to support doctors prescribing decisions. DSSDDI contains three modules, Drug-Drug Interaction (DDI) module, Medical Decision (MD) module and Medical Support (MS) module. The DDI module learns safer and more effective drug representations from the drug-drug interactions. To capture the potential causal relationship between DDI and medication use, the MD module considers the representations of patients and drugs as context, DDI and patients' similarity as treatment, and medication use as outcome to construct counterfactual links for the representation learning. Furthermore, the MS module provides drug candidates to doctors with explanations. Experiments on the chronic data collected from the Hong Kong Chronic Disease Study Project and a public diagnostic data MIMIC-III demonstrate that DSSDDI can be a reliable reference for doctors in terms of safety and efficiency of clinical diagnosis, with significant improvements compared to baseline methods.

Non-Pharmaceutical Interventions (NPIs), such as social gathering restrictions, have shown effectiveness to slow the transmission of COVID-19 by reducing the contact of people. To support policy-makers, multiple studies have first modeled human mobility via macro indicators (e.g., average daily travel distance) and then studied the effectiveness of NPIs. In this work, we focus on mobility modeling and, from a micro perspective, aim to predict locations that will be visited by COVID-19 cases. Since NPIs generally cause economic and societal loss, such a micro perspective prediction benefits governments when they design and evaluate them. However, in real-world situations, strict privacy data protection regulations result in severe data sparsity problems (i.e., limited case and location information). To address these challenges, we formulate the micro perspective mobility modeling into computing the relevance score between a diffusion and a location, conditional on a geometric graph. we propose a model named Deep Graph Diffusion Infomax (DGDI), which jointly models variables including a geometric graph, a set of diffusions and a set of locations.To facilitate the research of COVID-19 prediction, we present two benchmarks that contain geometric graphs and location histories of COVID-19 cases. Extensive experiments on the two benchmarks show that DGDI significantly outperforms other competing methods.

In this paper, we investigate a novel problem of building contextual bandits in the vertical federated setting, i.e., contextual information is vertically distributed over different departments. This problem remains largely unexplored in the research community. To this end, we carefully design a customized encryption scheme named orthogonal matrix-based mask mechanism(O3M) for encrypting local contextual information while avoiding expensive conventional cryptographic techniques. We further apply the mechanism to two commonly-used bandit algorithms, LinUCB and LinTS, and instantiate two practical protocols for online recommendation under the vertical federated setting. The proposed protocols can perfectly recover the service quality of centralized bandit algorithms while achieving a satisfactory runtime efficiency, which is theoretically proved and analyzed in this paper. By conducting extensive experiments on both synthetic and real-world datasets, we show the superiority of the proposed method in terms of privacy protection and recommendation performance.