Deep Learning
AI-driven Generation of MALDI-TOF MS for Microbial Characterization
Schmidt-Santiago, Lucía, Rodríguez-Temporal, David, Sevilla-Salcedo, Carlos, Gómez-Verdejo, Vanessa
Matrix-Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry (MALDI-TOF MS) has become a cornerstone technology in clinical microbiology, enabling rapid and accurate microbial identification. However, the development of data-driven diagnostic models remains limited by the lack of sufficiently large, balanced, and standardized spectral datasets. This study investigates the use of deep generative models to synthesize realistic MALDI-TOF MS spectra, aiming to overcome data scarcity and support the development of robust machine learning tools in microbiology. We adapt and evaluate three generative models, Variational Autoencoders (MALDIVAEs), Generative Adversarial Networks (MALDIGANs), and Denoising Diffusion Probabilistic Model (MALDIffusion), for the conditional generation of microbial spectra guided by species labels. Generation is conditioned on species labels, and spectral fidelity and diversity are assessed using diverse metrics. Our experiments show that synthetic data generated by MALDIVAE, MALDIGAN, and MALDIffusion are statistically and diagnostically comparable to real measurements, enabling classifiers trained exclusively on synthetic samples to reach performance levels similar to those trained on real data. While all models faithfully reproduce the peak structure and variability of MALDI-TOF spectra, MALDIffusion obtains this fidelity at a substantially higher computational cost, and MALDIGAN shows competitive but slightly less stable behaviour. In contrast, MALDIVAE offers the most favorable balance between realism, stability, and efficiency. Furthermore, augmenting minority species with synthetic spectra markedly improves classification accuracy, effectively mitigating class imbalance and domain mismatch without compromising the authenticity of the generated data.
Energy-based Autoregressive Generation for Neural Population Dynamics
Ge, Ningling, Dai, Sicheng, Zhu, Yu, Yu, Shan
Understanding brain function represents a fundamental goal in neuroscience, with critical implications for therapeutic interventions and neural engineering applications. Computational modeling provides a quantitative framework for accelerating this understanding, but faces a fundamental trade-off between computational efficiency and high-fidelity modeling. To address this limitation, we introduce a novel Energy-based Autoregressive Generation (EAG) framework that employs an energy-based transformer learning temporal dynamics in latent space through strictly proper scoring rules, enabling efficient generation with realistic population and single-neuron spiking statistics. Evaluation on synthetic Lorenz datasets and two Neural Latents Benchmark datasets (MC Maze and Area2 bump) demonstrates that EAG achieves state-of-the-art generation quality with substantial computational efficiency improvements, particularly over diffusion-based methods. Beyond optimal performance, conditional generation applications show two capabilities: generalizing to unseen behavioral contexts and improving motor brain-computer interface decoding accuracy using synthetic neural data. These results demonstrate the effectiveness of energy-based modeling for neural population dynamics with applications in neuroscience research and neural engineering.
BrainHGT: A Hierarchical Graph Transformer for Interpretable Brain Network Analysis
Ma, Jiajun, Zhang, Yongchao, Zhang, Chao, Lv, Zhao, Pei, Shengbing
Graph Transformer shows remarkable potential in brain network analysis due to its ability to model graph structures and complex node relationships. Most existing methods typically model the brain as a flat network, ignoring its modular structure, and their attention mechanisms treat all brain region connections equally, ignoring distance-related node connection patterns. However, brain information processing is a hierarchical process that involves local and long-range interactions between brain regions, interactions between regions and sub-functional modules, and interactions among functional modules themselves. This hierarchical interaction mechanism enables the brain to efficiently integrate local computations and global information flow, supporting the execution of complex cognitive functions. To address this issue, we propose BrainHGT, a hierarchical Graph Transformer that simulates the brain's natural information processing from local regions to global communities. Specifically, we design a novel long-short range attention encoder that utilizes parallel pathways to handle dense local interactions and sparse long-range connections, thereby effectively alleviating the over-globalizing issue. To further capture the brain's modular architecture, we designe a prior-guided clustering module that utilizes a cross-attention mechanism to group brain regions into functional communities and leverage neuroanatomical prior to guide the clustering process, thereby improving the biological plausibility and interpretability. Experimental results indicate that our proposed method significantly improves performance of disease identification, and can reliably capture the sub-functional modules of the brain, demonstrating its interpretability.
From Projection to Prediction: Beyond Logits for Scalable Language Models
Dong, Jianbing, Chang, Jianbin
Training Large Language Models (LLMs) typically involves a two-stage pipeline at the output layer: hidden states are projected into vocabulary logits via a linear transformation (lm_head), followed by cross-entropy loss computation against target tokens. While conceptually simple, this design incurs substantial overhead. The intermediate logits tensor, with dimensions proportional to batch size, sequence length, and vocabulary size, must be fully materialized in GPU memory, even though only one target token per position is ultimately used. This leads to significant memory footprint and bandwidth comsumption, limiting scalability and slowing training throughput. In this work, we introduce a novel approach to integrates the output projection and loss prediction into a single operation. By directly computing the loss from hidden states and target tokens, our approach bypasses explicit logits materialization. This design reduces memory usage and alleviates bandwidth pressure. Experiments on LLM training demonstrate that our method achieves substantial memory savings and measurable speedups compared to the standard two-stage pipeline, enabling large batch sizes and longer sequences without sacrificing accuracy. Our work highlights the benefits of rethinking the boundary between projection and prediction, offering a practical systems optimization for efficient LLM training.
Reconstruction-Driven Multimodal Representation Learning for Automated Media Understanding
Benhammou, Yassir, Kalyan, Suman, Kumar, Sujay
Broadcast and media organizations increasingly rely on artificial intelligence to automate the labor-intensive processes of content indexing, tagging, and metadata generation. However, existing AI systems typically operate on a single modality-such as video, audio, or text-limiting their understanding of complex, cross-modal relationships in broadcast material. In this work, we propose a Multimodal Autoencoder (MMAE) that learns unified representations across text, audio, and visual data, enabling end-to-end automation of metadata extraction and semantic clustering. The model is trained on the recently introduced LUMA dataset, a fully aligned benchmark of multimodal triplets representative of real-world media content. By minimizing joint reconstruction losses across modalities, the MMAE discovers modality-invariant semantic structures without relying on large paired or contrastive datasets. We demonstrate significant improvements in clustering and alignment metrics (Silhouette, ARI, NMI) compared to linear baselines, indicating that reconstruction-based multimodal embeddings can serve as a foundation for scalable metadata generation and cross-modal retrieval in broadcast archives. These results highlight the potential of reconstruction-driven multimodal learning to enhance automation, searchability, and content management efficiency in modern broadcast workflows.
Comparative Analysis of Large Language Model Inference Serving Systems: A Performance Study of vLLM and HuggingFace TGI
Large Language Models (LLMs) have demonstrated remarkable capabilities across diverse natural language processing tasks, from conversational AI to code generation and content creation [1, 2, 3]. However, the deployment of these models in production environments presents significant engineering challenges. The computational demands of autoregressive text generation, combined with the massive parameter counts of modern LLMs, necessitate specialized serving infrastructure that can efficiently manage GPU resources while meeting application-specific performance requirements. The serving infrastructure for LLMs must address several competing objectives: maximizing throughput to serve many concurrent users, minimizing latency for responsive user experiences, and efficiently utilizing expensive GPU resources. Different applications prioritize these objectives differently--a chatbot requires low latency for individual requests, while a batch document processing system prioritizes throughput. This variation in requirements has led to the development of specialized serving frameworks, each making different design trade-offs. Among the available open-source solutions, vLLM [4] and HuggingFace Text Generation Inference (TGI) [5] have emerged as leading frameworks, widely adopted in both research and production settings.
GigaEvo: An Open Source Optimization Framework Powered By LLMs And Evolution Algorithms
Khrulkov, Valentin, Galichin, Andrey, Bashkirov, Denis, Vinichenko, Dmitry, Travkin, Oleg, Alferov, Roman, Kuznetsov, Andrey, Oseledets, Ivan
Recent advances in LLM-guided evolutionary computation, particularly AlphaEvolve (Novikov et al., 2025; Georgiev et al., 2025), have demonstrated remarkable success in discovering novel mathematical constructions and solving challenging optimization problems. However, the high-level descriptions in published work leave many implementation details unspecified, hindering reproducibility and further research. In this report we present GigaEvo, an extensible open-source framework that enables researchers to study and experiment with hybrid LLM-evolution approaches inspired by AlphaEvolve. Our system provides modular implementations of key components: MAP-Elites quality-diversity algorithms, asynchronous DAG-based evaluation pipelines, LLM-driven mutation operators with insight generation and bidirectional lineage tracking, and flexible multi-island evolutionary strategies. In order to assess reproducibility and validate our implementation we evaluate GigaEvo on challenging problems from the AlphaEvolve paper: Heil-bronn triangle placement, circle packing in squares, and high-dimensional kissing numbers. The framework emphasizes modularity, concurrency, and ease of experimentation, enabling rapid prototyping through declarative configuration. We provide detailed descriptions of system architecture, implementation decisions, and experimental methodology to support further research in LLM-driven evolutionary methods. The recent paper (Novikov et al., 2025) introduced AlphaEvolve, a framework that combines large language model (LLM) code generation with evolutionary computation, achieving state-of-the-art results on challenging algorithmic and mathematical problems.
Llamazip: Leveraging LLaMA for Lossless Text Compression and Training Dataset Detection
Dréano, Sören, Molloy, Derek, Murphy, Noel
This work introduces Llamazip, a novel lossless text compression algorithm based on the predictive capabilities of the LLaMA3 language model. Llamazip achieves significant data reduction by only storing tokens that the model fails to predict, optimizing storage efficiency without compromising data integrity. Key factors affecting its performance, including quantization and context window size, are analyzed, revealing their impact on compression ratios and computational requirements. Beyond compression, Llamazip demonstrates the potential to identify whether a document was part of the training dataset of a language model. This capability addresses critical concerns about data provenance, intellectual property, and transparency in language model training.
LLM-Powered Text-Attributed Graph Anomaly Detection via Retrieval-Augmented Reasoning
Xu, Haoyan, Qian, Ruizhi, Yao, Zhengtao, Liu, Ziyi, Li, Li, Li, Yuqi, Li, Yanshu, Zheng, Wenqing, Rosa, Daniele, Barcklow, Daniel, Kumar, Senthil, Zhao, Jieyu, Zhao, Yue
Anomaly detection on attributed graphs plays an essential role in applications such as fraud detection, intrusion monitoring, and misinformation analysis. However, text-attributed graphs (TAGs), in which node information is expressed in natural language, remain underexplored, largely due to the absence of standardized benchmark datasets. In this work, we introduce TAG-AD, a comprehensive benchmark for anomaly node detection on TAGs. TAG-AD leverages large language models (LLMs) to generate realistic anomalous node texts directly in the raw text space, producing anomalies that are semantically coherent yet contextually inconsistent and thus more reflective of real-world irregularities. In addition, TAG-AD incorporates multiple other anomaly types, enabling thorough and reproducible evaluation of graph anomaly detection (GAD) methods. With these datasets, we further benchmark existing unsupervised GNN-based GAD methods as well as zero-shot LLMs for GAD. As part of our zero-shot detection setup, we propose a retrieval-augmented generation (RAG)-assisted, LLM-based zero-shot anomaly detection framework. The framework mitigates reliance on brittle, hand-crafted prompts by constructing a global anomaly knowledge base and distilling it into reusable analysis frameworks. Our experimental results reveal a clear division of strengths: LLMs are particularly effective at detecting contextual anomalies, whereas GNN-based methods remain superior for structural anomaly detection. Moreover, RAG-assisted prompting achieves performance comparable to human-designed prompts while eliminating manual prompt engineering, underscoring the practical value of our RAG-assisted zero-shot LLM anomaly detection framework.
Multi-Value Alignment for LLMs via Value Decorrelation and Extrapolation
Xu, Hefei, Wu, Le, Cheng, Chen, Liu, Hao
With the rapid advancement of large language models (LLMs), aligning them with human values for safety and ethics has become a critical challenge. This problem is especially challenging when multiple, potentially conflicting human values must be considered and balanced. Although several variants of existing alignment methods (such as Reinforcement Learning from Human Feedback (RLHF) and Direct Preference Optimization (DPO)) have been proposed to address multi-value alignment, they suffer from notable limitations: 1) they are often unstable and inefficient in multi-value optimization; and 2) they fail to effectively handle value conflicts. As a result, these approaches typically struggle to achieve optimal trade-offs when aligning multiple values. To address this challenge, we propose a novel framework called Multi-V alue Alignment (MV A). It mitigates alignment degradation caused by parameter interference among diverse human values by minimizing their mutual information. Furthermore, we propose a value extrapolation strategy to efficiently explore the Pareto frontier, thereby constructing a set of LLMs with diverse value preferences. Extensive experiments demonstrate that MV A consistently outperforms existing baselines in aligning LLMs with multiple human values.