Graph Multi-Similarity Learning for Molecular Property Prediction

Enhancing accurate molecular property prediction relies on effective and proficient representation learning. It is crucial to incorporate diverse molecular relationships characterized by multi-similarity (self-similarity and relative similarities) between molecules. However, current molecular representation learning methods fall short in exploring multi-similarity and often underestimate the complexity of relationships between molecules. Additionally, previous multi-similarity approaches require the specification of positive and negative pairs to attribute distinct predefined weights to different relative similarities, which can introduce potential bias. In this work, we introduce Graph Multi-Similarity Learning for Molecular Property Prediction (GraphMSL) framework, along with a novel approach to formulate a generalized multi-similarity metric without the need to define positive and negative pairs. In each of the chemical modality spaces (e.g.,molecular depiction image, fingerprint, NMR, and SMILES) under consideration, we first define a self-similarity metric (i.e., similarity between an anchor molecule and another molecule), and then transform it into a generalized multi-similarity metric for the anchor through a pair weighting function. GraphMSL validates the efficacy of the multi-similarity metric across MoleculeNet datasets. Furthermore, these metrics of all modalities are integrated into a multimodal multi-similarity metric, which showcases the potential to improve the performance. Moreover, the focus of the model can be redirected or customized by altering the fusion function. Last but not least, GraphMSL proves effective in drug discovery evaluations through post-hoc analyses of the learnt representations.

TACIT: A Target-Agnostic Feature Disentanglement Framework for Cross-Domain Text Classification

Cross-domain text classification aims to transfer models from label-rich source domains to label-poor target domains, giving it a wide range of practical applications. Many approaches promote cross-domain generalization by capturing domain-invariant features. However, these methods rely on unlabeled samples provided by the target domains, which renders the model ineffective when the target domain is agnostic. Furthermore, the models are easily disturbed by shortcut learning in the source domain, which also hinders the improvement of domain generalization ability. To solve the aforementioned issues, this paper proposes TACIT, a target domain agnostic feature disentanglement framework which adaptively decouples robust and unrobust features by Variational Auto-Encoders. Additionally, to encourage the separation of unrobust features from robust features, we design a feature distillation task that compels unrobust features to approximate the output of the teacher. The teacher model is trained with a few easy samples that are easy to carry potential unknown shortcuts. Experimental results verify that our framework achieves comparable results to state-of-the-art baselines while utilizing only source domain data.

Deciphering Compatibility Relationships with Textual Descriptions via Extraction and Explanation

Understanding and accurately explaining compatibility relationships between fashion items is a challenging problem in the burgeoning domain of AI-driven outfit recommendations. Present models, while making strides in this area, still occasionally fall short, offering explanations that can be elementary and repetitive. This work aims to address these shortcomings by introducing the Pair Fashion Explanation (PFE) dataset, a unique resource that has been curated to illuminate these compatibility relationships. Furthermore, we propose an innovative two-stage pipeline model that leverages this dataset. This fine-tuning allows the model to generate explanations that convey the compatibility relationships between items. Our experiments showcase the model's potential in crafting descriptions that are knowledgeable, aligned with ground-truth matching correlations, and that produce understandable and informative descriptions, as assessed by both automatic metrics and human evaluation. Our code and data are released at https://github.com/wangyu-ustc/PairFashionExplanation

Fluid Antenna-Assisted MIMO Transmission Exploiting Statistical CSI

In conventional multiple-input multiple-output (MIMO) communication systems, the positions of antennas are fixed. To take full advantage of spatial degrees of freedom, a new technology called fluid antenna (FA) is proposed to obtain higher achievable rate and diversity gain. Most existing works on FA exploit instantaneous channel state information (CSI). However, in FA-assisted systems, it is difficult to obtain instantaneous CSI since changes in the antenna position will lead to channel variation. In this letter, we investigate a FA-assisted MIMO system using relatively slow-varying statistical CSI. Specifically, in the criterion of rate maximization, we propose an algorithmic framework for transmit precoding and transmit/receive FAs position designs with statistical CSI. Simulation results show that our proposed algorithm in FA-assisted systems significantly outperforms baselines in terms of rate performance.

Reinforcement Neighborhood Selection for Unsupervised Graph Anomaly Detection

Unsupervised graph anomaly detection is crucial for various practical applications as it aims to identify anomalies in a graph that exhibit rare patterns deviating significantly from the majority of nodes. Recent advancements have utilized Graph Neural Networks (GNNs) to learn high-quality node representations for anomaly detection by aggregating information from neighborhoods. However, the presence of anomalies may render the observed neighborhood unreliable and result in misleading information aggregation for node representation learning. Selecting the proper neighborhood is critical for graph anomaly detection but also challenging due to the absence of anomaly-oriented guidance and the interdependence with representation learning. To address these issues, we utilize the advantages of reinforcement learning in adaptively learning in complex environments and propose a novel method that incorporates Reinforcement neighborhood selection for unsupervised graph ANomaly Detection (RAND). RAND begins by enriching the candidate neighbor pool of the given central node with multiple types of indirect neighbors. Next, RAND designs a tailored reinforcement anomaly evaluation module to assess the reliability and reward of considering the given neighbor. Finally, RAND selects the most reliable subset of neighbors based on these rewards and introduces an anomaly-aware aggregator to amplify messages from reliable neighbors while diminishing messages from unreliable ones. Extensive experiments on both three synthetic and two real-world datasets demonstrate that RAND outperforms the state-of-the-art methods.

TimelyGPT: Recurrent Convolutional Transformer for Long Time-series Representation

Pre-trained models (PTMs) have gained prominence in Natural Language Processing and Computer Vision domains. When it comes to time-series PTMs, their development has been limited. Previous research on time-series transformers has mainly been devoted to small-scale tasks, yet these models have not consistently outperformed traditional models. Additionally, the performance of these transformers on large-scale data remains unexplored. These findings raise doubts about Transformer's capabilities to scale up and capture temporal dependencies. In this study, we re-examine time-series transformers and identify the shortcomings of prior studies. Drawing from these insights, we then introduce a pioneering architecture called Timely Generative Pre-trained Transformer (\model). This architecture integrates recurrent attention and temporal convolution modules to effectively capture global-local temporal dependencies in long sequences. The relative position embedding with time decay can effectively deal with trend and periodic patterns from time-series. Our experiments show that \model~excels in modeling continuously monitored biosignal as well as irregularly-sampled time-series data commonly observed in longitudinal electronic health records. This breakthrough suggests a priority shift in time-series deep learning research, moving from small-scale modeling from scratch to large-scale pre-training.

Molecular Identification and Peak Assignment: Leveraging Multi-Level Multimodal Alignment on NMR

Nuclear magnetic resonance (NMR) spectroscopy plays an essential role across various scientific disciplines, providing valuable insights into molecular dynamics and interactions. Despite the promise of AI-enhanced NMR prediction models, challenges persist in the interpretation of spectra for tasks such as molecular retrieval, isomer recognition, and peak assignment. In response, this paper introduces Multi-Level Multimodal Alignment with Knowledge-Guided Instance-Wise Discrimination (K-M3AID) to establish meaningful correspondences between two heterogeneous modalities: molecular graphs (structures) and NMR spectra. In particular, K-M3AID employs a dual-coordinated contrastive learning architecture, and incorporates a graph-level alignment module, a node-level alignment module, and a communication channel. Notably, the framework introduces knowledge-guided instance-wise discrimination into contrastive learning within the node-level alignment module, significantly enhancing accuracy in cross-modal alignment. Additionally, K-M3AID showcases its capability of meta-learning by demonstrating that skills acquired during node-level alignment positively impact graph-level alignment. Empirical validation underscores K-M3AID's effectiveness in addressing multiple zero-shot tasks, offering a promising solution to bridge the gap between structural information and spectral data in complex NMR scenarios.

Asymmetric Contrastive Multimodal Learning for Advancing Chemical Understanding

The versatility of multimodal deep learning holds tremendous promise for advancing scientific research and practical applications. As this field continues to evolve, the collective power of cross-modal analysis promises to drive transformative innovations, leading us to new frontiers in chemical understanding and discovery. Hence, we introduce Asymmetric Contrastive Multimodal Learning (ACML) as a novel approach tailored for molecules, showcasing its potential to advance the field of chemistry. ACML harnesses the power of effective asymmetric contrastive learning to seamlessly transfer information from various chemical modalities to molecular graph representations. By combining pre-trained chemical unimodal encoders and a shallow-designed graph encoder, ACML facilitates the assimilation of coordinated chemical semantics from different modalities, leading to comprehensive representation learning with efficient training. This innovative framework enhances the interpretability of learned representations and bolsters the expressive power of graph neural networks. Through practical tasks such as isomer discrimination and uncovering crucial chemical properties for drug discovery, ACML exhibits its capability to revolutionize chemical research and applications, providing a deeper understanding of chemical semantics of different modalities.

Channel Estimation for FAS-assisted Multiuser mmWave Systems

This letter investigates the challenge of channel estimation in a multiuser millimeter-wave (mmWave) time-division duplexing (TDD) system. In this system, the base station (BS) employs a multi-antenna uniform linear array (ULA), while each mobile user is equipped with a fluid antenna system (FAS). Accurate channel state information (CSI) plays a crucial role in the precise placement of antennas in FAS. Traditional channel estimation methods designed for fixed-antenna systems are inadequate due to the high dimensionality of FAS. To address this issue, we propose a low-sample-size sparse channel reconstruction (L3SCR) method, capitalizing on the sparse propagation paths characteristic of mmWave channels. In this approach, each fluid antenna only needs to switch and measure the channel at a few specific locations. By observing this reduced-dimensional data, we can effectively extract angular and gain information related to the sparse channel, enabling us to reconstruct the full CSI. Simulation results demonstrate that our proposed method allows us to obtain precise CSI with minimal hardware switching and pilot overhead. As a result, the system sum-rate approaches the upper bound achievable with perfect CSI.

Sum-Rate Optimization for RIS-Aided Multiuser Communications with Movable Antenna

Reconfigurable intelligent surface (RIS) is known as a promising technology to improve the performance of wireless communication networks, which has been extensively studied. Movable antenna (MA) is a novel technology that fully exploits the antenna position for enhancing the channel capacity. In this paper, we propose a new RIS-aided multiuser communication system with MAs. The sum-rate is maximized by jointly optimizing the beamforming, the reflection coefficient (RC) values of RIS and the positions of MAs. A fractional programming-based iterative algorithm is proposed to solve the formulated non-convex problem, considering three assumptions for the RIS. Numerical results are presented to verify the effectiveness of the proposed algorithm and the superiority of the proposed MA-based system in terms of sum-rate.