De Novo Molecular Generation from Mass Spectra via Many-Body Enhanced Diffusion

Molecular structure generation from mass spectrometry is fundamental for understanding cellular metabolism and discovering novel compounds. Although tandem mass spectrometry (MS/MS) enables the high-throughput acquisition of fragment fingerprints, these spectra often reflect higher-order interactions involving the concerted cleavage of multiple atoms and bonds-crucial for resolving complex isomers and non-local fragmentation mechanisms. However, most existing methods adopt atom-centric and pairwise interaction modeling, overlooking higher-order edge interactions and lacking the capacity to systematically capture essential many-body characteristics for structure generation. To overcome these limitations, we present MBGen, a Many-Body enhanced diffusion framework for de novo molecular structure Generation from mass spectra. By integrating a many-body attention mechanism and higher-order edge modeling, MBGen comprehensively leverages the rich structural information encoded in MS/MS spectra, enabling accurate de novo generation and isomer differentiation for novel molecules. Experimental results on the NPLIB1 and MassSpecGym benchmarks demonstrate that MBGen achieves superior performance, with improvements of up to 230% over state-of-the-art methods, highlighting the scientific value and practical utility of many-body modeling for mass spectrometry-based molecular generation. Further analysis and ablation studies show that our approach effectively captures higher-order interactions and exhibits enhanced sensitivity to complex isomeric and non-local fragmentation information.

From Unimodal to Multimodal: improving the sEMG-Based Pattern Recognition via deep generative models

Multimodal hand gesture recognition (HGR) systems can achieve higher recognition accuracy. However, acquiring multimodal gesture recognition data typically requires users to wear additional sensors, thereby increasing hardware costs. This paper proposes a novel generative approach to improve Surface Electromyography (sEMG)-based HGR accuracy via virtual Inertial Measurement Unit (IMU) signals. Specifically, we trained a deep generative model based on the intrinsic correlation between forearm sEMG signals and forearm IMU signals to generate virtual forearm IMU signals from the input forearm sEMG signals at first. Subsequently, the sEMG signals and virtual IMU signals were fed into a multimodal Convolutional Neural Network (CNN) model for gesture recognition. To evaluate the performance of the proposed approach, we conducted experiments on 6 databases, including 5 publicly available databases and our collected database comprising 28 subjects performing 38 gestures, containing both sEMG and IMU data. The results show that our proposed approach outperforms the sEMG-based unimodal HGR method (with increases of 2.15%-13.10%). It demonstrates that incorporating virtual IMU signals, generated by deep generative models, can significantly enhance the accuracy of sEMG-based HGR. The proposed approach represents a successful attempt to transition from unimodal HGR to multimodal HGR without additional sensor hardware.

Attention Paper: How Generative AI Reshapes Digital Shadow Industry?

The rapid development of digital economy has led to the emergence of various black and shadow internet industries, which pose potential risks that can be identified and managed through digital risk management (DRM) that uses different techniques such as machine learning and deep learning. The evolution of DRM architecture has been driven by changes in data forms. However, the development of AI-generated content (AIGC) technology, such as ChatGPT and Stable Diffusion, has given black and shadow industries powerful tools to personalize data and generate realistic images and conversations for fraudulent activities. This poses a challenge for DRM systems to control risks from the source of data generation and to respond quickly to the fast-changing risk environment. This paper aims to provide a technical analysis of the challenges and opportunities of AIGC from upstream, midstream, and downstream paths of black/shadow industries and suggest future directions for improving existing risk control systems. The paper will explore the new black and shadow techniques triggered by generative AI technology and provide insights for building the next-generation DRM system.