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.

Revolutionizing Terrain-Precipitation Understanding through AI-driven Knowledge Discovery

Advancing our understanding of climate processes in regions characterized by intricate terrain complexity is a paramount challenge in contemporary climate science, particularly in the context of global climate change. Notably, the scarcity of observational data in these regions has imposed substantial limitations on understanding the nuanced climate dynamics therein. For the first time, utilizing cutting-edge AI-driven knowledge discovery techniques, we have uncovered explicit equations that elucidate the intricate relationship between terrain features and precipitation patterns, illuminating the previously concealed complexities governing these relationships. These equations, thus far undisclosed, exhibit remarkable accuracy compared to conventional empirical models when applied to precipitation data. Building on this foundation, we reveal a phenomenon known as the '1995 turning point,' indicating a significant shift in the terrain-precipitation relationship in approximately 1995, related to the forces of climate change. These equations have practical applications, particularly in achieving fine-scale downscaling precipitation predictions from low-resolution future climate data. This capability provides invaluable insights into the expected changes in precipitation patterns across diverse terrains under future climate scenarios.

pLMFPPred: a novel approach for accurate prediction of functional peptides integrating embedding from pre-trained protein language model and imbalanced learning

Functional peptides have the potential to treat a variety of diseases. Their good therapeutic efficacy and low toxicity make them ideal therapeutic agents. Artificial intelligence-based computational strategies can help quickly identify new functional peptides from collections of protein sequences and discover their different functions.Using protein language model-based embeddings (ESM-2), we developed a tool called pLMFPPred (Protein Language Model-based Functional Peptide Predictor) for predicting functional peptides and identifying toxic peptides. We also introduced SMOTE-TOMEK data synthesis sampling and Shapley value-based feature selection techniques to relieve data imbalance issues and reduce computational costs. On a validated independent test set, pLMFPPred achieved accuracy, Area under the curve - Receiver Operating Characteristics, and F1-Score values of 0.974, 0.99, and 0.974, respectively. Comparative experiments show that pLMFPPred outperforms current methods for predicting functional peptides.The experimental results suggest that the proposed method (pLMFPPred) can provide better performance in terms of Accuracy, Area under the curve - Receiver Operating Characteristics, and F1-Score than existing methods. pLMFPPred has achieved good performance in predicting functional peptides and represents a new computational method for predicting functional peptides.

Crack-Net: Prediction of Crack Propagation in Composites

Computational solid mechanics has become an indispensable approach in engineering, and numerical investigation of fracture in composites is essential as composites are widely used in structural applications. Crack evolution in composites is the bridge to elucidate the relationship between the microstructure and fracture performance, but crack-based finite element methods are computationally expensive and time-consuming, limiting their application in computation-intensive scenarios. Here we propose a deep learning framework called Crack-Net, which incorporates the relationship between crack evolution and stress response to predict the fracture process in composites. Trained on a high-precision fracture development dataset generated using the phase field method, Crack-Net demonstrates a remarkable capability to accurately forecast the long-term evolution of crack growth patterns and the stress-strain curve for a given composite design. The Crack-Net captures the essential principle of crack growth, which enables it to handle more complex microstructures such as binary co-continuous structures. Moreover, transfer learning is adopted to further improve the generalization ability of Crack-Net for composite materials with reinforcements of different strengths. The proposed Crack-Net holds great promise for practical applications in engineering and materials science, in which accurate and efficient fracture prediction is crucial for optimizing material performance and microstructural design.

Modeling Spatiotemporal Periodicity and Collaborative Signal for Local-Life Service Recommendation

Online local-life service platforms provide services like nearby daily essentials and food delivery for hundreds of millions of users. Different from other types of recommender systems, local-life service recommendation has the following characteristics: (1) spatiotemporal periodicity, which means a user's preferences for items vary from different locations at different times. (2) spatiotemporal collaborative signal, which indicates similar users have similar preferences at specific locations and times. However, most existing methods either focus on merely the spatiotemporal contexts in sequences, or model the user-item interactions without spatiotemporal contexts in graphs. To address this issue, we design a new method named SPCS in this paper. Specifically, we propose a novel spatiotemporal graph transformer (SGT) layer, which explicitly encodes relative spatiotemporal contexts, and aggregates the information from multi-hop neighbors to unify spatiotemporal periodicity and collaborative signal. With extensive experiments on both public and industrial datasets, this paper validates the state-of-the-art performance of SPCS.

Ano-SuPs: Multi-size anomaly detection for manufactured products by identifying suspected patches

Image-based systems have gained popularity owing to their capacity to provide rich manufacturing status information, low implementation costs and high acquisition rates. However, the complexity of the image background and various anomaly patterns pose new challenges to existing matrix decomposition methods, which are inadequate for modeling requirements. Moreover, the uncertainty of the anomaly can cause anomaly contamination problems, making the designed model and method highly susceptible to external disturbances. To address these challenges, we propose a two-stage strategy anomaly detection method that detects anomalies by identifying suspected patches (Ano-SuPs). Specifically, we propose to detect the patches with anomalies by reconstructing the input image twice: the first step is to obtain a set of normal patches by removing those suspected patches, and the second step is to use those normal patches to refine the identification of the patches with anomalies. To demonstrate its effectiveness, we evaluate the proposed method systematically through simulation experiments and case studies. We further identified the key parameters and designed steps that impact the model's performance and efficiency.

SQLdepth: Generalizable Self-Supervised Fine-Structured Monocular Depth Estimation

Recently, self-supervised monocular depth estimation has gained popularity with numerous applications in autonomous driving and robotics. However, existing solutions primarily seek to estimate depth from immediate visual features, and struggle to recover fine-grained scene details with limited generalization. In this paper, we introduce SQLdepth, a novel approach that can effectively learn fine-grained scene structures from motion. In SQLdepth, we propose a novel Self Query Layer (SQL) to build a self-cost volume and infer depth from it, rather than inferring depth from feature maps. The self-cost volume implicitly captures the intrinsic geometry of the scene within a single frame. Each individual slice of the volume signifies the relative distances between points and objects within a latent space. Ultimately, this volume is compressed to the depth map via a novel decoding approach. Experimental results on KITTI and Cityscapes show that our method attains remarkable state-of-the-art performance (AbsRel = $0.082$ on KITTI, $0.052$ on KITTI with improved ground-truth and $0.106$ on Cityscapes), achieves $9.9\%$, $5.5\%$ and $4.5\%$ error reduction from the previous best. In addition, our approach showcases reduced training complexity, computational efficiency, improved generalization, and the ability to recover fine-grained scene details. Moreover, the self-supervised pre-trained and metric fine-tuned SQLdepth can surpass existing supervised methods by significant margins (AbsRel = $0.043$, $14\%$ error reduction). self-matching-oriented relative distance querying in SQL improves the robustness and zero-shot generalization capability of SQLdepth. Code and the pre-trained weights will be publicly available. Code is available at \href{https://github.com/hisfog/SQLdepth-Impl}{https://github.com/hisfog/SQLdepth-Impl}.

D-IF: Uncertainty-aware Human Digitization via Implicit Distribution Field

Realistic virtual humans play a crucial role in numerous industries, such as metaverse, intelligent healthcare, and self-driving simulation. But creating them on a large scale with high levels of realism remains a challenge. The utilization of deep implicit function sparks a new era of image-based 3D clothed human reconstruction, enabling pixel-aligned shape recovery with fine details. Subsequently, the vast majority of works locate the surface by regressing the deterministic implicit value for each point. However, should all points be treated equally regardless of their proximity to the surface? In this paper, we propose replacing the implicit value with an adaptive uncertainty distribution, to differentiate between points based on their distance to the surface. This simple ``value to distribution'' transition yields significant improvements on nearly all the baselines. Furthermore, qualitative results demonstrate that the models trained using our uncertainty distribution loss, can capture more intricate wrinkles, and realistic limbs. Code and models are available for research purposes at https://github.com/psyai-net/D-IF_release.