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 Deep Learning


MTBBench: AMultimodal Sequential Clinical Decision-Making Benchmark in Oncology

Neural Information Processing Systems

Multimodal Large Language Models (LLMs) hold promise for biomedical reasoning, but current benchmarks fail to capture the complexity of real-world clinical workflows. Existing evaluations primarily assess unimodal, decontextualized question-answering, overlooking multi-agent decision-making environments such as Molecular Tumor Boards (MTBs). MTBs bring together diverse experts in oncology, where diagnostic and prognostic tasks require integrating heterogeneous data and evolving insights over time. Current benchmarks lack this longitudinal and multimodal complexity. We introduce MTBBench, an agentic benchmark simulating MTB-style decision-making through clinically challenging, multimodal, and longitudinal oncology questions. Ground truth annotations are validated by clinicians via a co-developed app, ensuring clinical relevance. We benchmark multiple open and closed-source LLMs and show that, even at scale, they lack reliability--frequently hallucinating, struggling with reasoning from time-resolved data, and failing to reconcile conflicting evidence or different modalities. To address these limitations, MTBBench goes beyond benchmarking by providing an agentic framework with foundation model-based tools that enhance multi-modal and longitudinal reasoning, leading to task-level performance gains of up to 9.0% and 11.2%, respectively. Overall, MTBBench offers a challenging and realistic testbed for advancing multimodal LLM reasoning, reliability, and tool-use with a focus on MTB environments in precision oncology.


One Stone with Two Birds: ANull-Text-Null Frequency-Aware Diffusion Models for Text-Guided Image Inpainting

Neural Information Processing Systems

Text-guided image inpainting aims at reconstructing the masked regions as per text prompts, where the longstanding challenges lie in the preservation for unmasked regions, while achieving the semantics consistency between unmasked and inpainted masked regions. Previous arts failed to address both of them, always with either of them to be remedied. Such facts, as we observed, stem from the entanglement of the hybrid (e.g., mid-and-low) frequency bands that encode varied image properties, which exhibit different robustness to text prompts during the denoising process. In this paper, we propose a null-text-null frequency-aware diffusion models, dubbed NTN-Diff, for text-guided image inpainting, by decomposing the semantics consistency across masked and unmasked regions into the consistencies as per each frequency band, while preserving the unmasked regions, to circumvent two challenges in a row. Based on the diffusion process, we further divide the denoising process into early (high-level noise) and late (low-level noise) stages, where the mid-and-low frequency bands are disentangled during the denoising process. As observed, the stable mid-frequency band is progressively denoised to be semantically aligned during text-guided denoising process, which, meanwhile, serves as the guidance to the null-text denoising process to denoise low-frequency band for the masked regions, followed by a subsequent text-guided denoising process at late stage, to achieve the semantics consistency for mid-and-low frequency bands across masked and unmasked regions, while preserve the unmasked regions.


Deep Value Benchmark: Measuring Whether Models Generalize Deep Values or Shallow Preferences

Neural Information Processing Systems

We introduce the Deep Value Benchmark (DVB), an evaluation framework that directly tests whether large language models (LLMs) learn fundamental human values or merely surface-level preferences. This distinction is critical for AI alignment: Systems that capture deeper values are likely to generalize human intentions robustly, while those that capture only superficial patterns in preference data risk producing misaligned behavior. The DVB uses a novel experimental design with controlled confounding between deep values (e.g., moral principles) and shallow features (e.g., superficial attributes). In the training phase, we expose LLMs to human preference data with deliberately correlated deep and shallow features--for instance, where a user consistently prefers (non-maleficence, formal language) options over (justice, informal language) alternatives. The testing phase then breaks these correlations, presenting choices between (justice, formal language) and (non-maleficence, informal language) options.


Diffusion Beats Autoregressive in Data-Constrained Settings

Neural Information Processing Systems

Autoregressive (AR) models have long dominated the landscape of large language models, driving progress across a wide range of tasks. Recently, diffusion-based language models have emerged as a promising alternative, though their advantages over AR models remain underexplored. In this paper, we systematically study masked diffusion models in data-constrained settings--where training involves repeated passes over limited data--and find that they significantly outperform AR models when compute is abundant but data is scarce. Diffusion models make better use of repeated data, achieving lower validation loss and superior downstream performance. We find new scaling laws for diffusion models and derive a closedform expression for the critical compute threshold at which diffusion begins to outperform AR. Finally, we explain why diffusion models excel in this regime: their randomized masking objective implicitly trains over a rich distribution of token orderings, acting as an implicit data augmentation that AR's fixed left-toright factorization lacks. Our results suggest that when data, not compute, is the bottleneck, diffusion models offer a compelling alternative to the standard AR paradigm.


Synthetic Series-Symbol Data Generation for Time Series Foundation Models

Neural Information Processing Systems

Foundation models for time series analysis (TSA) have attracted significant attention. However, challenges such as training data scarcity and imbalance continue to hinder their development. Inspired by complex dynamic system theories, we design a series-symbol data generation mechanism, enabling the unrestricted creation of high-quality time series data paired with corresponding symbolic expressions. To leverage series-symbol data pairs with strong correlations, we develop SymTime, a pre-trained foundation model for enhancing time series representation using symbolic information. SymTime demonstrates competitive performance across five major TSA tasks when fine-tunes with downstream tasks, rivaling foundation models pre-trained on real-world datasets. This approach underscores the potential of series-symbol data generation and pretraining mechanisms in overcoming data scarcity and enhancing task performance.


LLM-Driven Treatment Effect Estimation Under Inference Time Text Confounding

Neural Information Processing Systems

Estimating treatment effects is crucial for personalized decision-making in medicine, but this task faces unique challenges in clinical practice. At training time, models for estimating treatment effects are typically trained on well-structured medical datasets that contain detailed patient information. However, at inference time, predictions are often made using textual descriptions (e.g., descriptions with self-reported symptoms), which are incomplete representations of the original patient information. In this work, we make three contributions.


Accurate KVCache Eviction via Anchor Direction Projection for Efficient LLMInference

Neural Information Processing Systems

Key-Value (KV) cache eviction--which retains the KV pairs of the most important tokens while discarding less important ones--is a critical technique for optimizing both memory usage and inference latency in large language models (LLMs). However, existing approaches often rely on simple heuristics--such as attention weights--to measure token importance, overlooking the spatial relationships between token value states in the vector space. This often leads to suboptimal token selections and thus performance degradation. To tackle this problem, we propose a novel method, namely AnDPro (Anchor Direction Projection), which introduces a projection-based scoring function to more accurately measure token importance. Specifically, AnDPro operates in the space of value vectors and leverages the projections of these vectors onto an "Anchor Direction"--the direction of the pre-eviction output--to measure token importance and guide more accurate token selection. Experiments on 16datasets from the LongBench benchmark demonstrate that AnDPro can maintain 96.07%of the full cache accuracy using only 3.44%KV cache budget, reducing KV cache budget size by 46.0% without compromising quality compared to previous state-of-the-arts.


Ineq-Comp: Benchmarking Human-Intuitive Compositional Reasoning in Automated Theorem Proving on Inequalities

Neural Information Processing Systems

LLM-based formal proof assistants (e.g., in Lean) hold great promise for automating mathematical discovery. But beyond syntactic correctness, do these systems truly understand mathematical structure as humans do? We investigate this question in context of mathematical inequalities--specifically the prover's ability to recognize that the given problem simplifies by applying a known inequality such as AM/GM. Specifically, we are interested in their ability to do this in a compositional setting where multiple inequalities must be applied as part of a solution. We introduce Ineq-Comp, a benchmark built from elementary inequalities through systematic transformations, including variable duplication, algebraic rewriting, and multi-step composition.


Geometric Algebra-Enhanced Bayesian Flow Network for RNAInverse Design

Neural Information Processing Systems

With the development of biotechnology, RNA therapies have shown great potential. However, different from proteins, the sequences corresponding to a single RNA three-dimensional structure are more abundant. Most of the existing RNA design methods merely take into account the secondary structure of RNA, or are only capable of generating a limited number of candidate sequences. To address these limitations, we propose a geometric-algebra-enhanced Bayesian Flow Network for the inverse design of RNA, called RBFN. RBFN uses a Bayesian Flow Network to model the distribution of nucleotide sequences in RNA, enabling the generation of more reasonable RNA sequences. Meanwhile, considering the more flexible characteristics of RNA conformations, we utilize geometric algebra to enhance the modeling ability of the RNA three-dimensional structure, facilitating a better understanding of RNA structural properties. In addition, due to the scarcity of RNA structures and the limitation that there are only four types of nucleic acids, we propose a new time-step distribution sampling to address the scarcity of RNA structure data and the relatively small number of nucleic acid types. Evaluation on the single-state fixed-backbone re-design benchmark and multi-state fixedbackbone benchmark indicates that RBFN can outperform existing RNA design methods in various RNA design tasks, enabling effective RNA sequence design.


0e9354232996c1b2c54d38a41393d791-Paper-Datasets_and_Benchmarks_Track.pdf

Neural Information Processing Systems

Differentially private (DP) machine learning often relies on the availability of public data for tasks like privacy-utility trade-off estimation, hyperparameter tuning, and pretraining. While public data assumptions may be reasonable in text and image data, they are less likely to hold for tabular data due to tabular data heterogeneity across domains. We propose leveraging powerful priors to address this limitation; specifically, we synthesize realistic tabular data directly from schemalevel specifications - such as variable names, types, and permissible ranges - without ever accessing sensitive records. To that end, this work introduces the notion of "surrogate" public data - datasets generated independently of sensitive data, which consume no privacy loss budget and are constructed solely from publicly available schema or metadata. Surrogate public data are intended to encode plausible statistical assumptions (informed by publicly available information) into a dataset with many downstream uses in private mechanisms. We automate the process of generating surrogate public data with large language models (LLMs); in particular, we propose two methods: direct record generation as CSV files, and automated structural causal model (SCM) construction for sampling records. Through extensive experiments, we demonstrate that surrogate public tabular data can effectively replace traditional public data when pretraining differentially private tabular classifiers. To a lesser extent, surrogate public data are also useful for hyperparameter tuning of DP synthetic data generators, and for estimating the privacy-utility tradeoff.