Retrosynthesis Prediction via Search in (Hyper) Graph

Predicting reactants from a specified core product stands as a fundamental challenge within organic synthesis, termed retrosynthesis prediction. Recently, semi-template-based methods and graph-edits-based methods have achieved good performance in terms of both interpretability and accuracy. However, due to their mechanisms these methods cannot predict complex reactions, e.g., reactions with multiple reaction center or attaching the same leaving group to more than one atom. In this study we propose a semi-template-based method, the \textbf{Retro}synthesis via \textbf{S}earch \textbf{i}n (Hyper) \textbf{G}raph (RetroSiG) framework to alleviate these limitations. In the proposed method, we turn the reaction center identification and the leaving group completion tasks as tasks of searching in the product molecular graph and leaving group hypergraph respectively. As a semi-template-based method RetroSiG has several advantages. First, RetroSiG is able to handle the complex reactions mentioned above by its novel search mechanism. Second, RetroSiG naturally exploits the hypergraph to model the implicit dependencies between leaving groups. Third, RetroSiG makes full use of the prior, i.e., one-hop constraint. It reduces the search space and enhances overall performance. Comprehensive experiments demonstrated that RetroSiG achieved competitive results. Furthermore, we conducted experiments to show the capability of RetroSiG in predicting complex reactions. Ablation experiments verified the efficacy of specific elements, such as the one-hop constraint and the leaving group hypergraph.

A Low-Complexity Range Estimation with Adjusted Affine Frequency Division Multiplexing Waveform

Affine frequency division multiplexing (AFDM) is a recently proposed communication waveform for time-varying channel scenarios. As a chirp-based multicarrier modulation technique it can not only satisfy the needs of multiple scenarios in future mobile communication networks but also achieve good performance in radar sensing by adjusting the built-in parameters, making it a promising air interface waveform in integrated sensing and communication (ISAC) applications. In this paper, we investigate an AFDM-based radar system and analyze the radar ambiguity function of AFDM with different built-in parameters, based on which we find an AFDM waveform with the specific parameter c2 owns the near-optimal time-domain ambiguity function. Then a low-complexity algorithm based on matched filtering for high-resolution target range estimation is proposed for this specific AFDM waveform. Through simulation and analysis, the specific AFDM waveform has near-optimal range estimation performance with the proposed low-complexity algorithm while having the same bit error rate (BER) performance as orthogonal time frequency space (OTFS) using simple linear minimum mean square error (LMMSE) equalizer.

Fine-tuning Graph Neural Networks by Preserving Graph Generative Patterns

Recently, the paradigm of pre-training and fine-tuning graph neural networks has been intensively studied and applied in a wide range of graph mining tasks. Its success is generally attributed to the structural consistency between pre-training and downstream datasets, which, however, does not hold in many real-world scenarios. Existing works have shown that the structural divergence between pre-training and downstream graphs significantly limits the transferability when using the vanilla fine-tuning strategy. This divergence leads to model overfitting on pre-training graphs and causes difficulties in capturing the structural properties of the downstream graphs. In this paper, we identify the fundamental cause of structural divergence as the discrepancy of generative patterns between the pre-training and downstream graphs. Furthermore, we propose G-Tuning to preserve the generative patterns of downstream graphs. Given a downstream graph G, the core idea is to tune the pre-trained GNN so that it can reconstruct the generative patterns of G, the graphon W. However, the exact reconstruction of a graphon is known to be computationally expensive. To overcome this challenge, we provide a theoretical analysis that establishes the existence of a set of alternative graphons called graphon bases for any given graphon. By utilizing a linear combination of these graphon bases, we can efficiently approximate W. This theoretical finding forms the basis of our proposed model, as it enables effective learning of the graphon bases and their associated coefficients. Compared with existing algorithms, G-Tuning demonstrates an average improvement of 0.5% and 2.6% on in-domain and out-of-domain transfer learning experiments, respectively.

A Phase-Coded Time-Domain Interleaved OTFS Waveform with Improved Ambiguity Function

Integrated sensing and communication (ISAC) is a significant application scenario in future wireless communication networks, and sensing is always evaluated by the ambiguity function. To enhance the sensing performance of the orthogonal time frequency space (OTFS) waveform, we propose a novel time-domain interleaved cyclic-shifted P4-coded OTFS (TICP4-OTFS) with improved ambiguity function. TICP4-OTFS can achieve superior autocorrelation features in both the time and frequency domains by exploiting the multicarrier-like form of OTFS after interleaved and the favorable autocorrelation attributes of the P4 code. Furthermore, we present the vectorized formulation of TICP4-OTFS modulation as well as its signal structure in each domain. Numerical simulations show that our proposed TICP4-OTFS waveform outperforms OTFS with a narrower mainlobe as well as lower and more distant sidelobes in terms of delay and Doppler-dimensional ambiguity functions, and an instance of range estimation using pulse compression is illustrated to exhibit the proposed waveform\u2019s greater resolution. Besides, TICP4-OTFS achieves better performance of bit error rate for communication in low signal-to-noise ratio (SNR) scenarios.

An Overview of Resource Allocation in Integrated Sensing and Communication

Integrated sensing and communication (ISAC) is considered as a promising solution for improving spectrum efficiency and relieving wireless spectrum congestion. This paper systematically introduces the evolutionary path of ISAC technologies, then sorts out and summarizes the current research status of ISAC resource allocation. From the perspective of different integrated levels of ISAC, we introduce and elaborate the research progress of resource allocation in different stages, namely, resource separated, orthogonal, converged, and collaborative stages. In addition, we give in-depth consideration to propose a new resource allocation framework from a multi-granularity perspective. Finally, we demonstrate the feasibility of our proposed framework with a case of full-duplex ISAC system.

Overview and Performance Analysis of Various Waveforms in High Mobility Scenarios

In the high-mobility scenarios of next-generation wireless communication systems (beyond 5G/6G), the performance of orthogonal frequency division multiplexing (OFDM) deteriorates drastically due to the loss of orthogonality between the subcarriers caused by large Doppler frequency shifts. Various emerging waveforms have been proposed for fast time-varying channels with excellent results. In this paper, we classify these waveforms from the perspective of their modulation domain and establish a unified framework to provide a comprehensive system structure comparison. Then we analyze bit error rate (BER) performance of each waveform in doubly selective channels. Through the discussions on their complexity and compatibility with OFDM systems, we finally give the candidate waveform suggestions.

Tracking Based Semi-Automatic Annotation for Scene Text Videos

Recently, video scene text detection has received increasing attention due to its comprehensive applications. However, the lack of annotated scene text video datasets has become one of the most important problems, which hinders the development of video scene text detection. The existing scene text video datasets are not large-scale due to the expensive cost caused by manual labeling. In addition, the text instances in these datasets are too clear to be a challenge. To address the above issues, we propose a tracking based semi-automatic labeling strategy for scene text videos in this paper. We get semi-automatic scene text annotation by labeling manually for the first frame and tracking automatically for the subsequent frames, which avoid the huge cost of manual labeling. Moreover, a paired low-quality scene text video dataset named Text-RBL is proposed, consisting of raw videos, blurry videos, and low-resolution videos, labeled by the proposed convenient semi-automatic labeling strategy. Through an averaging operation and bicubic down-sampling operation over the raw videos, we can efficiently obtain blurry videos and low-resolution videos paired with raw videos separately. To verify the effectiveness of Text-RBL, we propose a baseline model combined with the text detector and tracker for video scene text detection. Moreover, a failure detection scheme is designed to alleviate the baseline model drift issue caused by complex scenes. Extensive experiments demonstrate that Text-RBL with paired low-quality videos labeled by the semi-automatic method can significantly improve the performance of the text detector in low-quality scenes.