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Data-centric AI · Data-centric AI methods and tools

Chitralekha Gupta, Soundarya Ramesh, Praveen Sasikumar, Kian Yeo, Suranga Nanayakkara

Unmanned Aerial Vehicles (UAVs) or drones, are increasingly used in search and rescue missions to detect human presence. Existing systems primarily leverage vision-based methods which are prone to fail under low-visibility or occlusion. Drone-based audio perception offers promise but suffers from extreme ego-noise that masks sounds indicating human presence. Existing datasets are either limited in diversity or synthetic, lacking real acoustic interactions, and there are no standardized setups for drone audition. To this end, we present DroneAudioset (The dataset is publicly available at https://huggingface.co/datasets/ahlab-drone-project/DroneAudioSet/ under the MIT license), a comprehensive drone audition dataset featuring 23.5 hours of annotated recordings, covering a wide range of signal-to-noise ratios (SNRs) from -57.2 dB to -2.5 dB, across various drone types, throttles, microphone configurations as well as environments. The dataset enables development and systematic evaluation of noise suppression and classification methods for human-presence detection under challenging conditions, while also informing practical design considerations for drone audition systems, such as microphone placement trade-offs, and development of drone noise-aware audio processing. This dataset is an important step towards enabling design and deployment of drone-audition systems.

Applications · Neuroscience, Cognitive Science

Milena Rmus, Akshay Kumar Jagadish, Marvin Mathony, Tobias Ludwig, Eric Schulz

Computational cognitive models, which formalize theories of cognition, enable researchers to quantify cognitive processes and arbitrate between competing theories by fitting models to behavioral data. Traditionally, these models are handcrafted, which requires significant domain knowledge, coding expertise, and time investment. However, recent advances in machine learning offer solutions to these challenges. In particular, Large Language Models (LLMs) have demonstrated remarkable capabilities for in-context pattern recognition, leveraging knowledge from diverse domains to solve complex problems, and generating executable code that can be used to facilitate the generation of cognitive models. Building on this potential, we introduce a pipeline for Guided generation of Computational Cognitive Models (GeCCo). Given task instructions, participant data, and a template function, GeCCo prompts an LLM to propose candidate models, fits proposals to held-out data, and iteratively refines them based on feedback constructed from their predictive performance. We benchmark this approach across four different cognitive domains -- decision making, learning, planning, and memory -- using three open-source LLMs, spanning different model sizes, capacities, and families. On four human behavioral data sets, the LLM generated models that consistently matched or outperformed the best domain-specific models from the cognitive science literature. To validate these findings, we performed control experiments that investigated (1) the contribution of the different LLM features (model size, model family, capacities); (2) the causal role of different prompt components; (3) the effect of data contamination; (4) the ability to recover ground truth models from simulated data; and (5) the total explainable variance in human behavior captured by LLM-generated models. Taken together, our results suggest that LLMs can rapidly generate cognitive models with conceptually plausible theories that rival -- or even surpass -- the best models from the literature across diverse task domains.

Optimization

Pei-Shuo Wang, Jian-Jia Chen, Chun-Che Yang, Chi-Chih Chang, Ning-Chi Huang, Mohamed Abdelfattah, Kai-Chiang Wu

The immense model sizes of large language models (LLMs) challenge deployment on memory-limited consumer GPUs. Although model compression and parameter offloading are common strategies to address memory limitations, compression can degrade quality, and offloading maintains quality but suffers from slow inference. Speculative decoding presents a promising avenue to accelerate parameter offloading, utilizing a fast draft model to propose multiple draft tokens, which are then verified by the target LLM in parallel with a single forward pass. This method reduces the time-consuming data transfers in forward passes that involve offloaded weight transfers. Existing methods often rely on pretrained weights of the same family, but require additional training to align with custom-trained models. Moreover, approaches that involve draft model training usually yield only modest speedups. This limitation arises from insufficient alignment with the target model, preventing higher token acceptance lengths. To address these challenges and achieve greater speedups, we propose SubSpec, a plug-and-play method to accelerate parameter offloading that is lossless and training-free. SubSpec constructs a highly aligned draft model by generating low-bit quantized substitute layers from offloaded target LLM portions. Additionally, our method shares the remaining GPU-resident layers and the KV-Cache, further reducing memory overhead and enhance alignment. SubSpec achieves a high average acceptance length, delivering 9.1$\times$ speedup for Qwen2.5 7B on MT-Bench (8GB VRAM limit) and an average of 12.5$\times$ speedup for Qwen2.5 32B on popular generation benchmarks (24GB VRAM limit).

Computer Vision · Vision Models & Multimodal

Bryan Wong, Jongwoo Kim, Huazhu Fu, Mun Yi

Vision-language models (VLMs) have recently been integrated into multiple instance learning (MIL) frameworks to address the challenge of few-shot, weakly supervised classification of whole slide images (WSIs). A key trend involves leveraging multi-scale information to better represent hierarchical tissue structures. However, existing methods often face two key limitations: (1) insufficient modeling of interactions within the same modalities across scales (e.g., 5x and 20x) and (2) inadequate alignment between visual and textual modalities on the same scale. To address these gaps, we propose HiVE-MIL, a hierarchical vision-language framework that constructs a unified graph consisting of (1) parent–child links between coarse (5x) and fine (20x) visual/textual nodes to capture hierarchical relationships, and (2) heterogeneous intra-scale edges linking visual and textual nodes on the same scale. To further enhance semantic consistency, HiVE-MIL incorporates a two-stage, text-guided dynamic filtering mechanism that removes weakly correlated patch–text pairs, and introduces a hierarchical contrastive loss to align textual semantics across scales. Extensive experiments on TCGA breast, lung, and kidney cancer datasets demonstrate that HiVE-MIL consistently outperforms both traditional MIL and recent VLM-based MIL approaches, achieving gains of up to 4.1% in macro F1 under 16-shot settings. Our results demonstrate the value of jointly modeling hierarchical structure and multimodal alignment for efficient and scalable learning from limited pathology data. The code is available at https://github.com/bryanwong17/HiVE-MIL.

General Machine Learning · Everything Else

Yuxuan Song, Zhe Zhang, Yu Pei, Jingjing Gong, Qiying Yu, Zheng Zhang, Mingxuan Wang, Hao Zhou, Jingjing Liu, Wei-Ying Ma

Generative modeling of discrete variables is challenging yet crucial for applications in natural language processing and biological sequence design. We introduce the Shortlisting Model (SLM), a novel simplex-based diffusion model inspired by progressive candidate pruning. SLM operates on simplex centroids, reducing generation complexity and enhancing scalability. Additionally, SLM incorporates a flexible implementation of classifier-free guidance, enhancing unconditional generation performance. Extensive experiments on DNA promoter and enhancer design, protein design, character-level and large-vocabulary language modeling demonstrate the competitive performance and strong potential of SLM. Our code can be found at https://github.com/GenSI-THUAIR/SLM.

Optimization · Neural Network Optimization

Runze Xia, Richard Jiang

Recent advances in Vision Transformers (ViTs) have shown remarkable performance across vision tasks, yet their deep, uniform layer structure introduces significant computational overhead. In this work, we explore the emergent dynamics of ViT layers through the lens of energy-based memory systems, drawing a connection between self-attention and modern Hopfield networks. We introduce a novel metric—Layer Instability Index (LII)—derived from the operational softmax mode and its variability, to quantify the metastability of each Transformer layer over time. Our analysis reveals that certain layers exhibit consistent convergence to attractor-like states, suggesting functional specialisation and early stabilisation. Leveraging this insight, we propose an adaptive training framework that dynamically freezes or skips stable layers based on their energy landscape behavior. Our method reduces training costs while maintaining or improving accuracy. Extensive experiments on ViT-S/B/L on CUB-200-2011, CIFAR-10/100, Food-101, Stanford Dogs, and Beans demonstrate the generality and efficiency of our approach. This work provides new theoretical and practical perspectives for energy-aware optimisation of deep Transformer models.

Applications · Genetics, Cell Biology, etc

Zhenyi Zhang, Zihan Wang, Yuhao Sun, Tiejun Li, Peijie Zhou

Modeling the dynamics from sparsely time-resolved snapshot data is crucial for understanding complex cellular processes and behavior. Existing methods leverage optimal transport, Schrödinger bridge theory, or their variants to simultaneously infer stochastic, unbalanced dynamics from snapshot data. However, these approaches remain limited in their ability to account for cell-cell interactions. This integration is essential in real-world scenarios since intercellular communications are fundamental life processes and can influence cell state-transition dynamics. To address this challenge, we formulate the Unbalanced Mean-Field Schrödinger Bridge (UMFSB) framework to model unbalanced stochastic interaction dynamics from snapshot data. Inspired by this framework, we further propose CytoBridge, a deep learning algorithm designed to approximate the UMFSB problem. By explicitly modeling cellular transitions, proliferation, and interactions through neural networks, CytoBridge offers the flexibility to learn these processes directly from data. The effectiveness of our method has been extensively validated using both synthetic gene regulatory data and real scRNA-seq datasets. Compared to existing methods, CytoBridge identifies growth, transition, and interaction patterns, eliminates false transitions, and reconstructs the developmental landscape with greater accuracy. Code is available at: https://github.com/zhenyiizhang/CytoBridge-NeurIPS.

Deep Learning · Generative Models and Autoencoders

Mohamed Amine Ketata, David Lüdke, Leo Schwinn, Stephan Günnemann

Building generative models for relational databases (RDBs) is important for many applications, such as privacy-preserving data release and augmenting real datasets. However, most prior works either focus on single-table generation or adapt single-table models to the multi-table setting by relying on autoregressive factorizations and sequential generation. These approaches limit parallelism, restrict flexibility in downstream applications, and compound errors due to commonly made conditional independence assumptions. In this paper, we propose a fundamentally different approach: jointly modeling all tables in an RDB without imposing any table order. By using a natural graph representation of RDBs, we propose the Graph-Conditional Relational Diffusion Model (GRDM), which leverages a graph neural network to jointly denoise row attributes and capture complex inter-table dependencies. Extensive experiments on six real-world RDBs demonstrate that our approach substantially outperforms autoregressive baselines in modeling multi-hop inter-table correlations and achieves state-of-the-art performance on single-table fidelity metrics. Our code is available at https://github.com/ketatam/rdb-diffusion.

Theory · Reinforcement Learning and Planning

Samuel Robertson, Thang Chu, Bo Dai, Dale Schuurmans, Csaba Szepesvari, Jincheng Mei

We prove that the classic REINFORCE stochastic policy gradient (SPG) method converges to globally optimal policies in finite-horizon Markov Decision Processes (MDPs) with $\textit{any}$ constant learning rate. To avoid the need for small or decaying learning rates, we introduce two key innovations in the stochastic bandit setting, which we then extend to MDPs. $\textbf{First}$, we identify a new exploration property of SPG: the online SPG method samples every action infinitely often (i.o.), improving on previous results that only guaranteed at least two actions would be sampled i.o. This means SPG inherently achieves asymptotic exploration without modification. $\textbf{Second}$, we eliminate the assumption of unique mean reward values, a condition that previous convergence analyses in the bandit setting relied on, but that does not translate to MDPs. Our results deepen the theoretical understanding of SPG in both bandit problems and MDPs, with a focus on how it handles the exploration-exploitation trade-off when standard optimization and stochastic approximation methods cannot be applied, as is the case with large constant learning rates.

Belinda Mo, Kyssen Yu, Joshua Kazdan, Proud Mpala, Lisa Yu, Charilaos Kanatsoulis, Sanmi Koyejo

Recent interest in building foundation models for knowledge graphs has highlighted a fundamental challenge: knowledge graph data is scarce. The best-known knowl- edge graphs are primarily human-labeled, created by pattern-matching, or extracted using early NLP techniques. While human-generated knowledge graphs are in short supply, automatically extracted ones are of questionable quality. We present KGGen, a novel text-to-knowledge-graph generator that uses language models to extract high-quality graphs from plain text with a novel entity resolution approach that clusters related entities, significantly reducing the sparsity problem that plagues existing extractors. Unlike other KG generators, KGGen clusters and de-duplicates related entities to reduce sparsity in extracted KGs. Along with KGGen, we release Measure of Information in Nodes and Edges (MINE), the first benchmark to test an extractor’s ability to produce a useful KG from plain text. We benchmark our new tool against leading existing generators such as Microsoft’s GraphRAG; we achieve comparable retrieval accuracy on the generated graphs and better information re- tention. Moreover, our graphs exhibit more concise and generalizable entities and relations. Our code is open-sourced at https://github.com/stair-lab/kg-gen/.

Optimization · Neural Network Optimization

Anirudh Chakravarthy, Shuai Zheng, Xin Huang, Sachithra Hemachandra, Xiao Zhang, Yuning Chai, Zhao Chen

The fine-tuning of pre-trained models has become ubiquitous in generative AI, computer vision, and robotics. Although much attention has been paid to improving the efficiency of fine-tuning model, there has been less scholarship around fine-tuning specifically for improved model performance. To remedy this gap, we present PROFIT, one of the first optimizers designed to incrementally fine-tune converged models on new tasks and/or datasets. Unlike traditional optimizers such as SGD or Adam, which make minimal assumptions due to random initializations, PROFIT takes the properties of a converged model into account explicitly to regularize the optimization process. Employing a temporal gradient-orthogonalization process, PROFIT outperforms fine-tuning methods in various tasks, from image classification to multimodal language model training to large-scale motion prediction. Moreover, PROFIT is encapsulated as a modular optimizer, which makes it easy to integrate directly into any training pipeline with minimal engineering effort.

Social Aspects · Fairness, Equity, Justice and Safety

Francis Ward, Teun van der Weij, Hanna Gábor, Sam Martin, Raja Moreno, Harel Lidar, Louis Makower, Thomas Jodrell, Lauren Robson

AI systems are increasingly able to autonomously conduct realistic software engineering tasks, and may soon be deployed to automate machine learning (ML) R\&D itself. Frontier AI systems may be deployed in safety-critical settings, including to help ensure the safety of future systems. Unfortunately, frontier and future systems may not be sufficiently trustworthy, and there is evidence that these systems may even be misaligned with their developers or users. Therefore, we investigate the capabilities of AI agents to act against the interests of their users when conducting ML engineering, by sabotaging ML models, sandbagging their performance, and subverting oversight mechanisms. First, we extend MLE-Bench, a benchmark for realistic ML tasks, with code-sabotage tasks such as implanting backdoors and purposefully causing generalisation failures. Frontier agents make meaningful progress on our sabotage tasks. In addition, we study agent capabilities to sandbag on MLE-Bench. Agents can calibrate their performance to specified target levels below their actual capability. To mitigate sabotage, we use LM monitors to detect suspicious agent behaviour, and we measure model capability to sabotage and sandbag without being detected by these monitors. Overall, monitors are capable at detecting code-sabotage attempts but our results suggest that detecting sandbagging is more difficult. Additionally, aggregating multiple monitor predictions works well, but monitoring may not be sufficiently reliable to mitigate sabotage in high-stakes domains. Our benchmark is implemented in the UK AISI’s Inspect framework and we make our code publicly available.

Applications · Climate

Sebastian H. M. Hickman, Ilija Trajković, Julia Kaltenborn, Francis Pelletier, Alex Archibald, Yaniv Gurwicz, Peer Nowack, David Rolnick, Julien Boussard

Traditional models of climate change use complex systems of coupled equations to simulate physical processes across the Earth system. These simulations are highly computationally expensive, limiting our predictions of climate change and analyses of its causes and effects. Machine learning has the potential to quickly emulate data from climate models, but current approaches are not able to incorporate physically-based causal relationships. Here, we develop an interpretable climate model emulator based on causal representation learning. We derive a novel approach including a Bayesian filter for stable long-term autoregressive emulation. We demonstrate that our emulator learns accurate climate dynamics, and we show the importance of each one of its components on a realistic synthetic dataset and data from two widely deployed climate models.

Deep Learning · Everything Else

Max Staats, Matthias Thamm, Bernd Rosenow

This work analyzes singular-value spectra of weight matrices in pretrained transformer models to understand how information is stored at both ends of the spectrum. Using Random Matrix Theory (RMT) as a zero information hypothesis, we associate agreement with RMT as evidence of randomness and deviations as evidence for learning. Surprisingly, we observe pronounced departures from RMT not only among the largest singular values - the usual outliers - but also among the smallest ones. A comparison of the associated singular vectors with the eigenvectors of the activation covariance matrices shows that there is considerable overlap wherever RMT is violated. Thus, significant directions in the data are captured by small singular values and their vectors as well as by the large ones. We confirm this empirically: zeroing out the singular values that deviate from RMT raises language-model perplexity far more than removing values from the bulk, and after fine-tuning the smallest decile can be the third most influential part of the spectrum. To explain how vectors linked to small singular values can carry more information than those linked to larger values, we propose a linear random-matrix model. Our findings highlight the overlooked importance of the low end of the spectrum and provide theoretical and practical guidance for SVD-based pruning and compression of large language models.

Deep Learning · Everything Else

Longquan Dai, Xiaolu Wei, wang he, Shaomeng Wang, Jinhui Tang

Text-to-image diffusion models are typically trained on large-scale web data, often resulting in outputs that misalign with human preferences. Inspired by preference learning in large language models, we propose ABC (Alignment by Classification), a simple yet effective framework for aligning diffusion models with human preferences. In contrast to prior DPO-based methods that depend on suboptimal supervised fine-tuned (SFT) reference models, ABC assumes access to an ideal reference model perfectly aligned with human intent and reformulates alignment as a classification problem. Under this view, we recognize that preference data naturally forms a semi-supervised classification setting. To address this, we propose a data augmentation strategy that transforms preference comparisons into fully supervised training signals. We then introduce a classification-based ABC loss to guide alignment. Our alignment by classification approach could effectively steer the diffusion model toward the behavior of the ideal reference. Experiments on various diffusion models show that our ABC consistently outperforms existing baselines, offering a scalable and robust solution for preference-based text-to-image fine-tuning.

Probabilistic Methods

Denis Blessing, Julius Berner, Lorenz Richter, Carles Domingo i Enrich, Yuanqi Du, Arash Vahdat, Gerhard Neumann

Solving stochastic optimal control problems with quadratic control costs can be viewed as approximating a target path space measure, e.g. via gradient-based optimization. In practice, however, this optimization is challenging in particular if the target measure differs substantially from the prior. In this work, we therefore approach the problem by iteratively solving constrained problems incorporating trust regions that aim for approaching the target measure gradually in a systematic way. It turns out that this trust region based strategy can be understood as a geometric annealing from the prior to the target measure, where, however, the incorporated trust regions lead to a principled and educated way of choosing the time steps in the annealing path. We demonstrate in multiple optimal control applications that our novel method can improve performance significantly, including tasks in diffusion-based sampling and fine-tuning of diffusion models.

Computer Vision · Everything Else

Jae-Young Yim, Dongwook Kim, Jae-Young Sim

Large-scale datasets are usually required to train deep neural networks; however, they increase computational complexity, hindering practical applications. Recently, dataset distillation for images and texts has attracted considerable attention, as it reduces the original dataset to a small synthetic one to alleviate the computational burden of training while preserving essential task-relevant information. However, dataset distillation for 3D point clouds remains largely unexplored, as point clouds exhibit fundamentally different characteristics from those of images, making this task more challenging. In this paper, we propose a distribution-matching-based distillation framework for 3D point clouds that jointly optimizes the geometric structures and orientations of synthetic 3D objects. To address the semantic misalignment caused by the unordered nature of point clouds, we introduce a Semantically Aligned Distribution Matching (SADM) loss, which is computed on the sorted features within each channel. Moreover, to handle rotational variations, we jointly learn optimal rotation angles while updating the synthetic dataset to better align with the original feature distribution. Extensive experiments on widely used benchmark datasets demonstrate that the proposed method consistently outperforms existing dataset distillation approaches, achieving higher accuracy and strong cross-architecture generalization.

Theory · Game Theory

Haris Aziz, Yuhang Guo, Alexander Lam, Houyu Zhou

The augmentation of algorithms with predictions of the optimal solution, such as from a machine-learning algorithm, has garnered significant attention in recent years, particularly in facility location problems. Moving beyond the traditional focus on utilitarian and egalitarian objectives, we design learning-augmented facility location mechanisms for the envy ratio objective, a fairness metric defined as the maximum ratio between the utilities of any two agents. For the deterministic setting, we propose a mechanism which utilizes predictions to achieve $\alpha$-consistency and $\frac{\alpha}{\alpha - 1}$-robustness for a selected parameter $\alpha \in [1,2]$, and prove its optimality. We also resolve open questions raised by Ding et al. [2020], devising a randomized mechanism without predictions to improve upon the best-known approximation ratio from $2$ to $1.8944$. Building upon these advancements, we construct a novel randomized mechanism which incorporates predictions to achieve improved performance guarantees.

Computer Vision · Image and Video Generation

Bohan Wang, Mingze Zhou, Zhongqi Yue, wang lin, Kaihang Pan, Liyu Jia, Wentao Hu, Wei Zhao, Hanwang Zhang

Reinforcement learning (RL) has become an indispensable post-training step for unlocking the full potential of Large Language Models (LLMs). Its core motivation is to incentivize the model’s inference trajectory via a reward model, effectively balancing the exploration–exploitation trade-off in scenarios where collecting exhaustive input–output ground-truth pairs is infeasible. This motivation naturally extends to visual generation, where perfect alignment between an image and a textual prompt is inherently ambiguous and often unattainable. However, existing visual generative models are not yet ready for RL due to the following two fundamental drawbacks that undermine the foundations of RL: 1) For diffusion-based models, the actual generation trajectories of sampled images cannot be reliably rewarded, as diffusion inversion is notoriously difficult. 2) For autoregressive (AR) models, we show that the widely used spatial visual tokens do not satisfy the Bellman equation and thus violate the policy improvement theorem of RL. To this end, we propose to use Selftok (Self-consistency Tokenizer), which represents each image as a sequential 1D stream of discrete, autoregressive tokens. Together with language, we train a pure AR vision-language model (VLM) for visual generation. Impressively, without using any text-image training pairs, a simple policy gradient algorithm applied to Selftok tokens significantly boosts visual generation performance, surpassing existing models by a large margin. Implementation details are provided in the Appendix.

Optimization · Discrete Optimization

Ziyi Fang, Lingxiao Huang, Runkai Yang

We study the robust geometric median problem in Euclidean space $\mathbb{R}^d$, with a focus on coreset construction. A coreset is a compact summary of a dataset $P$ of size $n$ that approximates the robust cost for all centers $c$ within a multiplicative error $\varepsilon$. Given an outlier count $m$, we construct a coreset of size $\tilde{O}(\varepsilon^{-2} \cdot \min \\{ \varepsilon^{-2}, d \\})$ when $n \geq 4m$, eliminating the $O(m)$ dependency present in prior work [Huang et al., 2022 & 2023]. For the special case of $d = 1$, we achieve an optimal coreset size of $\tilde{\Theta}(\varepsilon^{-1/2} + \frac{m}{n} \varepsilon^{-1})$, revealing a clear separation from the vanilla case studied in [Huang et al., 2023; Afshani and Chris, 2024]. Our results further extend to robust $(k,z)$-clustering in various metric spaces, eliminating the $m$-dependence under mild data assumptions. The key technical contribution is a novel non-component-wise error analysis, enabling substantial reduction of outlier influence, unlike prior methods that retain them. Empirically, our algorithms consistently outperform existing baselines in terms of size-accuracy tradeoffs and runtime, even when data assumptions are violated across a wide range of datasets.