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Supplementary Material AStandardized Benchmark for Multilabel Antimicrobial Peptide Classification

Neural Information Processing Systems

A.1 Compilation and Standardization of Datasets We compile ESCAPE from 27 peptide databases by systematically extracting experimentally validated antimicrobial peptides annotated for antibacterial, antifungal, antiparasitic, or antiviral activity. Databases exclusively focusing on a single category, such as AVPdb [1] (antiviral), are directly mapped to one of the four target classes. Additionally, we follow the methodology outlined in TransImbAMP[6], selecting non-antimicrobial peptides from UniProt [7] by applying strict exclusion criteria. Specifically, we discard sequences containing keywords such as "membrane," "toxic," "secretory," "defensive," "antibiotic," "anticancer," "antiviral," or "antifungal" to enhance the quality of the negative class. For large and hierarchically structured databases such as DBAASP[8], DRAMP[9], dbAMP (with species-level annotations)[10], and SATPdb (which lists 38 functional categories)[11], we retain all peptides with annotations that map either directly or through hierarchical or taxonomic relationships to one of our four defined antimicrobial classes (antibacterial, antifungal, antiparasitic, antiviral).


25% EAntibacterial Antiviral AntifungalAntiparasiticARAEEthAcSSeibnroM M BAn MPeut8iMmonl0oi 25%

Neural Information Processing Systems

Antimicrobial peptides have emerged as promising molecules to combat antimicrobial resistance. However, fragmented datasets, inconsistent annotations, and the lack of standardized benchmarks hinder computational approaches and slow down the discovery of new candidates. To address these challenges, we present the Expanded Standardized Collection for Antimicrobial Peptide Evaluation (ESCAPE), an experimental framework integrating over 80000 peptides from 27 validated repositories. Our dataset separates antimicrobial peptides from negative sequences and incorporates their functional annotations into a biologically coherent multilabel hierarchy, capturing activities across antibacterial, antifungal, antiviral, and antiparasitic classes. Building on ESCAPE, we propose a transformer-based model that leverages sequence and structural information to predict multiple functional activities of peptides. Our method achieves up to a 2.56% relative average improvement in mean Average Precision over the second-best method adapted for this task, establishing a new state-of-the-art multilabel peptide classification. ESCAPE provides a comprehensive and reproducible evaluation framework to advance AI-driven antimicrobial peptide research.


Listening to the Brain: Multi-Band sEEGAuditory Reconstruction via Dynamic Spatio-Temporal Hypergraphs

Neural Information Processing Systems

Speech is a fundamental form of human communication, and speech perception constitutes the initial stage of language comprehension. Although brain-to-speech interface technologies have made significant progress in recent years, most existing studies focus on neural decoding during speech production. Such approaches heavily rely on articulatory motor regions, rendering them unsuitable for individuals with speech motor impairments, such as those with aphasia or locked-in syndrome. To address this limitation, we construct and release NeuroListen, the first publicly available stereo-electroencephalography (sEEG) dataset specifically designed for auditory reconstruction. It contains over 10 hours of neuralspeech paired recordings from 5 clinical participants, covering a wide range of semantic categories. Building on this dataset, we propose HyperSpeech, a multi-band neural decoding framework that employs dynamic spatio-temporal hypergraph neural networks to capture high-order dependencies across frequency, spatial, and temporal dimensions. Experimental results demonstrate that HyperSpeech significantly outperforms existing methods across multiple objective speech quality metrics, and achieves superior performance in human subjective evaluations, validating its effectiveness and advancement. This study provides a dedicated dataset and modeling framework for auditory speech decoding, offering foundations for neural language processing and assistive communication systems.


Visual Instruction Bottleneck Tuning

Neural Information Processing Systems

Despite widespread adoption, multimodal large language models (MLLMs) suffer performance degradation when encountering unfamiliar queries under distribution shifts. Existing methods to improve MLLM generalization typically require either more instruction data or larger advanced model architectures, both of which incur non-trivial human labor or computational costs. In this work, we take an alternative approach to enhance the generalization and robustness of MLLMs under distribution shifts, from a representation learning perspective. Inspired by information bottleneck (IB) principle, we derive a variational lower bound of the IB for MLLMs and devise a practical implementation, Visual Instruction Bottleneck Tuning (Vittle). We then provide a theoretical justification of Vittle by revealing its connection to an information-theoretic robustness metric of MLLM. Empirical validation of multiple MLLMs on open-ended and closed-form question answering and object hallucination detection tasks over 45 datasets, including 30 shift scenarios, demonstrates that Vittleconsistently improves the MLLM's robustness under shifts by pursuing the learning of a minimal sufficient representation.


A unified framework for establishing the universal approximation of transformer-type architectures

Neural Information Processing Systems

We investigate the universal approximation property (UAP) of transformer-type architectures, providing a unified theoretical framework that extends prior results on residual networks to models incorporating attention mechanisms. Our work identifies token distinguishability as a fundamental requirement for UAP and introduces a general sufficient condition that applies to a broad class of architectures. Leveraging an analyticity assumption on the attention layer, we can significantly simplify the verification of this condition, providing a non-constructive approach in establishing UAP for such architectures. We demonstrate the applicability of our framework by proving UAP for transformers with various attention mechanisms, including kernel-based and sparse ones. The corollaries of our results either generalize prior works or establish UAP for architectures not previously covered. Furthermore, our framework offers a principled foundation for designing novel transformer architectures with inherent UAP guarantees, including those with specific functional symmetries. We propose examples to illustrate these insights.


DyG-Mamba: Continuous State Space Modeling on Dynamic Graphs

Neural Information Processing Systems

Dynamic graph modeling aims to uncover evolutionary patterns in real-world systems, enabling accurate social recommendation and early detection of cancer cells. Inspired by the success of recent state space models in efficiently capturing long-term dependencies, we propose DyG-Mamba by translating dynamic graph modeling into a long-term sequence modeling problem. Specifically, inspired by Ebbinghaus' forgetting curve, we treat the irregular timespans between events as control signals, allowing DyG-Mamba to dynamically adjust the forgetting of historical information. This mechanism ensures effective usage of irregular timespans, thereby improving both model effectiveness and inductive capability. In addition, inspired by Ebbinghaus' review cycle, we redefine core parameters to ensure that DyG-Mamba selectively reviews historical information and filters out noisy inputs, further enhancing the model's robustness. Through exhaustive experiments on 12 datasets covering dynamic link prediction and node classification tasks, we show that DyG-Mamba achieves state-of-the-art performance on most datasets, while demonstrating significantly improved computational and memory efficiency.


From Kolmogorov to Cauchy: Shallow XNet Surpasses KANs

Neural Information Processing Systems

We study a shallow variant of XNet, a neural architecture whose activation functions are derived from the Cauchy integral formula. While prior work focused on deep variants, we show that even a single-layer XNet exhibits near-exponential approximation rates--exceeding the polynomial bounds of MLPs and spline-based networks such as Kolmogorov-Arnold Networks (KANs). Empirically, XNet reduces approximation error by over 600 on discontinuous functions, achieves up to 20,000 lower residuals in physics-informed PDEs, and improves policy accuracy and sample efficiency in PPO-based reinforcement learning--while maintaining comparable or better computational efficiency than KAN baselines. These results demonstrate that expressive approximation can stem from principled activation design rather than depth alone, offering a compact, theoretically grounded alternative for function approximation, scientific computing, and control.


Infinite Neural Operators: Gaussian processes on functions

Neural Information Processing Systems

A variety of infinitely wide neural architectures (e.g., dense NNs, CNNs, and transformers) induce Gaussian process (GP) priors over their outputs. These relationships provide both an accurate characterization of the prior predictive distribution and enable the use of GP machinery to improve the uncertainty quantification of deep neural networks. In this work, we extend this connection to neural operators (NOs), a class of models designed to learn mappings between function spaces. Specifically, we show conditions for when arbitrary-depth NOs with Gaussiandistributed convolution kernels converge to function-valued GPs. Based on this result, we show how to compute the covariance functions of these NO-GPs for two NO parametrizations, including the popular Fourier neural operator (FNO). With this, we compute the posteriors of these GPs in regression scenarios, including PDE solution operators. This work is an important step towards uncovering the inductive biases of current FNO architectures and opens a path to incorporate novel inductive biases for use in kernel-based operator learning methods.