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General Machine Learning · Representation Learning

Shentong Mo, Sukmin Yun

Generative models have made it possible to synthesize highly realistic images, potentially providing an abundant data source for training machine learning models. Despite the advantages of these synthesizable data sources, the indiscriminate use of generated images as real images for training can even cause mode collapse due to modality discrepancies between real and synthetic domains. In this paper, we propose a novel framework for discriminative use of generated images, coined \textit{GMAIL}, that explicitly treats generated images as a separate modality from real images. Instead of indiscriminately replacing real images with generated ones in the pixel space, our approach bridges the two distinct modalities in the same latent space through a multi-modal learning approach. To be specific, we first fine-tune a model exclusively on generated images using a cross-modality alignment loss and then employ this aligned model to further train various vision-language models with generated images. By aligning the two modalities, our approach effectively leverages the benefits of recent advances in generative models, thereby boosting the effectiveness of generated image learning across a range of vision-language tasks. Our framework can be easily incorporated with various vision-language models, and we demonstrate its efficacy throughout extensive experiments. For example, our framework significantly improves performance on image captioning, zero-shot image retrieval, zero-shot image classification, and long caption retrieval tasks. It also shows positive generated data scaling trends and notable enhancements in the captioning performance of the large multimodal model, LLaVA.

Deep Learning · Graph Neural Networks

Cheng Xin, Fan Xu, Xin Ding, Jie Gao, Jiaxin Ding

Graph Neural Networks (GNNs) have shown remarkable success across various scientific fields,yet their adoption in critical decision-making is often hindered by a lack of interpretability. Recently,intrinsic interpretable GNNs have been studied to provide insights into model predictions by identifying rationale substructures in graphs. However, existing methods face challenges when the underlying rationale subgraphs are complex and varied. In this work, we propose TopInG: Topologically Interpretable Graph Learning, a novel topological framework that leverages persistent homology to identify persistent rationale subgraphs. TopInG employs a rationale filtration learning approach to model an autoregressive generating process of rationale subgraphs, and introduces a self-adjusted topological constraint, termed topological discrepancy, to enforce a persistent topological distinction between rationale subgraphs and irrelevant counterparts. We provide theoretical guarantees that our loss function is uniquely optimized by the ground truth under specific conditions. Extensive experiments demonstrate TopInG's effectiveness in tackling key challenges, such as handling variform rationale subgraphs, balancing predictive performance with interpretability, and mitigating spurious correlations. Results show that our approach improves upon state-of-the-artmethods on both predictive accuracy and interpretation quality.

Applications · Social Sciences

Tianyu Zhang, Andrew Williams, Phillip Wozny, Kai-Hendrik Cohrs, Koen Ponse, Marco Jiralerspong, Soham Phade, Sunil Srinivasa, Lu Li, Yang Zhang 等

Global cooperation on climate change mitigation is essential to limit temperature increases while supporting long-term, equitable economic growth and sustainable development. Achieving such cooperation among diverse regions, each with different incentives, in a dynamic environment shaped by complex geopolitical and economic factors, without a central authority, is a profoundly challenging game-theoretic problem. This article introduces RICE-N, a multi-region integrated assessment model that simulates the global climate, economy, and climate negotiations and agreements. RICE-N uses multi-agent reinforcement learning (MARL) to encourage agents to develop strategic behaviors based on the environmental dynamics and the actions of the others. We present two negotiation protocols: (1) Bilateral Negotiation, an exemplary protocol and (2) Basic Club, inspired from Climate Clubs and the carbon border adjustment mechanism (Nordhaus, 2015; Comissions, 2022). We compare their impact against a no-negotiation baseline with various mitigation strategies, showing that both protocols significantly reduce temperature growth at the cost of a minor drop in production while ensuring a more equitable distribution of the emission reduction costs.

Social Aspects · Accountability, Transparency, and Interpretability

Qingyu Yin, Chak Tou Leong, Hongbo Zhang, Minjun Zhu, Hanqi Yan, Qiang Zhang, Yulan He, Wenjie Li, Jun Wang, Yue Zhang 等

The alignment of large language models (LLMs) with human preferences remains a key challenge. While post-training techniques like Reinforcement Learning from Human Feedback (RLHF) and Direct Preference Optimization (DPO) have achieved notable success, they often experience computational inefficiencies and training instability. In this paper, we propose \textbf{F}eature-level constrained \textbf{P}reference \textbf{O}ptimization (FPO), a novel method designed to simplify the alignment process while ensuring stability. FPO leverages pre-trained Sparse Autoencoders (SAEs) and introduces feature-level constraints, allowing for efficient, sparsity-enforced alignment. Our approach enjoys efficiency by using sparse features activated in a well-trained sparse autoencoder and the quality of sequential KL divergence by using the feature-level offline reference. Experimental results on benchmark datasets demonstrate that FPO achieves an above 5\% absolute improvement in win rate with much lower computational cost compared to state-of-the-art baselines, making it a promising solution for efficient and controllable LLM alignments.

Applications · Everything Else

Christian Lange, Max Hamilton, Elijah Cole, Alexander Shepard, Samuel Heinrich, Angela Zhu, Subhransu Maji, Grant Horn, Oisin Mac Aodha

Knowing where a particular species can or cannot be found on Earth is crucial for ecological research and conservation efforts. By mapping the spatial ranges of all species, we would obtain deeper insights into how global biodiversity is affected by climate change and habitat loss. However, accurate range estimates are only available for a relatively small proportion of all known species. For the majority of the remaining species, we typically only have a small number of records denoting the spatial locations where they have previously been observed. We outline a new approach for few-shot species range estimation to address the challenge of accurately estimating the range of a species from limited data. During inference, our model takes a set of spatial locations as input, along with optional metadata such as text or an image, and outputs a species encoding that can be used to predict the range of a previously unseen species in a feedforward manner. We evaluate our approach on two challenging benchmarks, where we obtain state-of-the-art range estimation performance, in a fraction of the compute time, compared to recent alternative approaches.

General Machine Learning · Transfer, Multitask and Meta-learning

Sarthak Mittal, Eric Elmoznino, Léo Gagnon, Sangnie Bhardwaj, Guillaume Lajoie, Dhanya Sridhar

Large autoregressive models like Transformers can solve tasks through in-context learning (ICL) without learning new weights, suggesting avenues for efficiently solving new tasks. For many tasks, e.g., linear regression, the data factorizes: examples are independent given a task latent that generates the data, e.g., linear coefficients. While an optimal predictor leverages this factorization by inferring task latents, it is unclear if Transformers implicitly do so or instead exploit heuristics and statistical shortcuts through attention layers. In this paper, we systematically investigate the effect of explicitly inferring task latents by minimally modifying the Transformer architecture with a bottleneck to prevent shortcuts and incentivize structured solutions. We compare it against standard Transformers across various ICL tasks and find that contrary to intuition and recent works, there is little discernible difference between the two; biasing towards task-relevant latent variables does not lead to better out-of-distribution performance, in general. Curiously, we find that while the bottleneck effectively learns to extract latent task variables from context, downstream processing struggles to utilize them for robust prediction. Our study highlights the intrinsic limitations of Transformers in achieving structured ICL solutions that generalize, and shows that while inferring the right latents aids interpretability, it is not sufficient to alleviate this problem.

Applications · Health / Medicine

Piyush Lalitkumar Tiwary, Kinjawl Bhattacharyya, Prathosh AP

Medical image segmentation models often struggle to generalize across different domains due to various reasons. Domain Generalization (DG) methods overcome this either through representation learning or data augmentation (DA). While representation learning methods seek domain-invariant features, they often rely on ad-hoc techniques and lack formal guarantees. DA methods, which enrich model representations through synthetic samples, have shown comparable or superior performance to representation learning approaches. We propose LangDAug, a novel **Lang**evin **D**ata **Aug**mentation for multi-source domain generalization in 2D medical image segmentation. LangDAug leverages Energy-Based Models (EBMs) trained via contrastive divergence to traverse between source domains, generating intermediate samples through Langevin dynamics. Theoretical analysis shows that LangDAug induces a regularization effect, and for GLMs, it upper-bounds the Rademacher complexity by the intrinsic dimensionality of the data manifold. Through extensive experiments on Fundus segmentation and 2D MRI prostate segmentation benchmarks, we show that LangDAug outperforms state-of-the-art domain generalization methods and effectively complements existing domain-randomization approaches. The codebase for our method is available at https://github.com/backpropagator/LangDAug.

Applications · Neuroscience, Cognitive Science

Mohammad Hosseini, Maryam Shanechi

High-dimensional imaging of neural activity, such as widefield calcium and functional ultrasound imaging, provide a rich source of information for understanding the relationship between brain activity and behavior. Accurately modeling neural dynamics in these modalities is crucial for understanding this relationship but is hindered by the high-dimensionality, complex spatiotemporal dependencies, and prevalent behaviorally irrelevant dynamics in these modalities. Existing dynamical models often employ preprocessing steps to obtain low-dimensional representations from neural image modalities. However, this process can discard behaviorally relevant information and miss spatiotemporal structure. We propose SBIND, a novel data-driven deep learning framework to model spatiotemporal dependencies in neural images and disentangle their behaviorally relevant dynamics from other neural dynamics. We validate SBIND on widefield imaging datasets, and show its extension to functional ultrasound imaging, a recent modality whose dynamical modeling has largely remained unexplored. We find that our model effectively identifies both local and long-range spatial dependencies across the brain while also dissociating behaviorally relevant neural dynamics. Doing so, SBIND outperforms existing models in neural-behavioral prediction. Overall, SBIND provides a versatile tool for investigating the neural mechanisms underlying behavior using imaging modalities.

Reinforcement Learning

Bin Luo, Yuwen Huang, Jonathan Allcock, Xiaojun Lin, Shengyu Zhang, John C. S. Lui

In this work, we design quantum algorithms that are more efficient than classical algorithms to solve time-dependent and finite-horizon Markov Decision Processes (MDPs) in two distinct settings: (1) In the exact dynamics setting, where the agent has full knowledge of the environment's dynamics (i.e., transition probabilities), we prove that our **Quantum Value Iteration (QVI)** algorithm **QVI-1** achieves a quadratic speedup in the size of the action space $(A)$ compared with the classical value iteration algorithm for computing the optimal policy ($\pi^{\ast}$) and the optimal V-value function ($V_{0}^{\ast}$). Furthermore, our algorithm **QVI-2** provides an additional speedup in the size of the state space $(S)$ when obtaining near-optimal policies and V-value functions. Both **QVI-1** and **QVI-2** achieve quantum query complexities that provably improve upon classical lower bounds, particularly in their dependences on $S$ and $A$. (2) In the generative model setting, where samples from the environment are accessible in quantum superposition, we prove that our algorithms **QVI-3** and **QVI-4** achieve improvements in sample complexity over the state-of-the-art (SOTA) classical algorithm in terms of $A$, estimation error $(\epsilon)$, and time horizon $(H)$. More importantly, we prove quantum lower bounds to show that **QVI-3** and **QVI-4** are asymptotically optimal, up to logarithmic factors, assuming a constant time horizon.

Reinforcement Learning

Andrew Wagenmaker, Zhiyuan Zhou, Sergey Levine

Developing autonomous agents that quickly explore an environment and adapt their behavior online is a canonical challenge in robotics and machine learning. While humans are able to achieve such fast online exploration and adaptation, often acquiring new information and skills in only a handful of interactions, existing algorithmic approaches tend to rely on random exploration and slow, gradient-based behavior updates. How can we endow autonomous agents with such capabilities on par with humans? Taking inspiration from recent progress on both in-context learning and large-scale behavioral cloning, in this work we propose behavioral exploration: training agents to internalize what it means to explore and adapt in-context over the space of ''expert'' behaviors. To achieve this, given access to a dataset of expert demonstrations, we train a long-context generative model to predict expert actions conditioned on a context of past observations and a measure of how ''exploratory'' the expert's behaviors are relative to this context. This enables the model to not only mimic the behavior of an expert, but also, by feeding its past history of interactions into its context, to select different expert behaviors than what have been previously selected, thereby allowing for fast online adaptation and targeted, ''expert-like'' exploration. We demonstrate the effectiveness of our method in both simulated locomotion and manipulation settings, as well as on real-world robotic manipulation tasks, illustrating its ability to learn adaptive, exploratory behavior.

Optimization

Lisha Chen, Quan Xiao, Ellen Fukuda, Xinyi Chen, Kun Yuan, Tianyi Chen

Multi-objective learning under user-specified preference is common in real-world problems such as multi-lingual speech recognition under fairness. In this work, we frame such a problem as a semivectorial bilevel optimization problem, whose goal is to optimize a pre-defined preference function, subject to the constraint that the model parameters are weakly Pareto optimal. To solve this problem, we convert the multi-objective constraints to a single-objective constraint through a merit function with an easy-to-evaluate gradient, and then, we use a penalty-based reformulation of the bilevel optimization problem. We theoretically establish the properties of the merit function, and the relations of solutions for the penalty reformulation and the constrained formulation. Then we propose algorithms to solve the reformulated single-level problem, and establish its convergence guarantees. We test the method on various synthetic and real-world problems. The results demonstrate the effectiveness of the proposed method in finding preference-guided optimal solutions to the multi-objective problem.

Reinforcement Learning

Haoyuan Cai, Zhenghao Peng, Bolei Zhou

Interactive Imitation Learning (IIL) allows agents to acquire desired behaviors through human interventions, but current methods impose high cognitive demands on human supervisors. We propose the Adaptive Intervention Mechanism (AIM), a novel robot-gated IIL algorithm that learns an adaptive criterion for requesting human demonstrations. AIM utilizes a proxy Q-function to mimic the human intervention rule and adjusts intervention requests based on the alignment between agent and human actions. By assigning high Q-values when the agent deviates from the expert and decreasing these values as the agent becomes proficient, the proxy Q-function enables the agent to assess the real-time alignment with the expert and request assistance when needed. Our expert-in-the-loop experiments reveal that AIM significantly reduces expert monitoring efforts in both continuous and discrete control tasks. Compared to the uncertainty-based baseline Thrifty-DAgger, our method achieves a 40% improvement in terms of human take-over cost and learning efficiency.Furthermore, AIM effectively identifies safety-critical states for expert assistance, thereby collecting higher-quality expert demonstrations and reducing overall expert data and environment interactions needed. Code and demo video are available at https://github.com/metadriverse/AIM.

Deep Learning · Large Language Models

Tong Wu, Junzhe Shen, Zixia Jia, Yuxuan Wang, Zilong Zheng

Generating ultra-long sequences with large language models (LLMs) has become increasingly crucial but remains a highly time-intensive task, particularly for sequences up to 100K tokens. While traditional speculative decoding methods exist, simply extending their generation limits fails to accelerate the process and can be detrimental. Through an in-depth analysis, we identify three major challenges hindering efficient generation: frequent model reloading, dynamic key-value (KV) management and repetitive generation. To address these issues, we introduce TokenSwift, a novel framework designed to substantially accelerate the generation process of ultra-long sequences while maintaining the target model’s inherent quality. Experimental results demonstrate that TokenSwift achieves over $3 \times$ speedup across models of varying scales (1.5B, 7B, 8B, 14B) and architectures (MHA, GQA). This acceleration translates to hours of time savings for ultra-long sequence generation, establishing TokenSwift as a scalable and effective solution at unprecedented lengths.

Deep Learning · Large Language Models

Keyu Duan, Yiran Zhao, Zhili Feng, Jinjie Ni, Tianyu Pang, Qian Liu, Tianle Cai, Longxu Dou, Kenji Kawaguchi, Anirudh Goyal 等

Large Language Models (LLMs) have been observed to process non-human-readable text sequences, such as jailbreak prompts, often viewed as a bug for aligned LLMs. In this work, we present a systematic investigation challenging this perception, demonstrating that unnatural languages - strings that appear incomprehensible to humans but maintain semantic meanings for LLMs - contain latent features usable by models. Notably, unnatural languages possess latent features that can be generalized across different models and tasks during inference. Furthermore, models fine-tuned on unnatural versions of instruction datasets perform on-par with those trained on natural language, achieving \(49.71\) win rates in Length-controlled AlpacaEval 2.0 in average across various base models. In addition, through comprehensive analysis, we demonstrate that LLMs process unnatural languages by filtering noise and inferring contextual meaning from filtered words. Our code is publicly available at https://github.com/John-AI-Lab/Unnatural_Language.

Applications · Language, Speech and Dialog

Qichao Wang, Ziqiao Meng, Wenqian Cui, Yifei Zhang, Pengcheng Wu, Bingzhe Wu, Irwin King, Liang Chen, Peilin Zhao

Inspired by the impressive capabilities of GPT-4o, there is growing interest in enabling speech language models (SLMs) to engage in natural, fluid spoken interactions with humans. Recent advancements have led to the development of several SLMs that demonstrate promising results in this area. However, current approaches have yet to fully exploit dual-channel speech data, which inherently captures the structure and dynamics of human conversation. In this work, we systematically explore the use of dual-channel speech data in the context of modern large language models, and introduce a novel generative modeling paradigm—Next-Token-Pair Prediction (NTPP)—to enable speaker-independent dual-channel spoken dialogue learning using decoder-only architectures for the first time. We evaluate our approach on standard benchmarks, and empirical results show that our proposed method, NTPP, significantly improves the conversational abilities of SLMs in terms of turn-taking prediction, response coherence, and naturalness. Moreover, compared to existing methods, NTPP achieves substantially lower inference latency, highlighting its practical efficiency for real-time applications. Demo and code can be found at https://audio-3059.pages.dev.

Deep Learning · Generative Models and Autoencoders

Zhenxing Mi, Kuan-Chieh Wang, Guocheng Qian, Hanrong Ye, Runtao Liu, Sergey Tulyakov, Kfir Aberman, Dan Xu

This paper presents ThinkDiff, a novel alignment paradigm that empowers text-to-image diffusion models with multimodal in-context understanding and reasoning capabilities by integrating the strengths of vision-language models (VLMs). Existing multimodal diffusion finetuning methods largely focus on pixel-level reconstruction rather than in-context reasoning, and are constrained by the complexity and limited availability of reasoning-based datasets. ThinkDiff addresses these challenges by leveraging vision-language training as a proxy task, aligning VLMs with the decoder of an encoder-decoder large language model (LLM) instead of a diffusion decoder. This proxy task builds on the observation that the **LLM decoder** shares the same input feature space with **diffusion decoders** that use the corresponding **LLM encoder** for prompt embedding. As a result, aligning VLMs with diffusion decoders can be simplified through alignment with the LLM decoder. Without complex training and datasets, ThinkDiff effectively unleashes understanding, reasoning, and composing capabilities in diffusion models. Experiments demonstrate that ThinkDiff significantly improves accuracy from 19.2% to 46.3% on the challenging CoBSAT benchmark for multimodal in-context reasoning generation, with only 5 hours of training on 4 A100 GPUs. Additionally, ThinkDiff demonstrates exceptional performance in composing multiple images and texts into logically coherent images. Project page: https://mizhenxing.github.io/ThinkDiff.

General Machine Learning · Kernel methods

Jie Wang, March Boedihardjo, Yao Xie

Optimal transport has been very successful for various machine learning tasks; however, it is known to suffer from the curse of dimensionality. Hence, dimensionality reduction is desirable when applied to high-dimensional data with low-dimensional structures. The kernel max-sliced (KMS) Wasserstein distance is developed for this purpose by finding an optimal nonlinear mapping that reduces data into $1$ dimension before computing the Wasserstein distance. However, its theoretical properties have not yet been fully developed. In this paper, we provide sharp finite-sample guarantees under milder technical assumptions compared with state-of-the-art for the KMS $p$-Wasserstein distance between two empirical distributions with $n$ samples for general $p\in[1,\infty)$. Algorithm-wise, we show that computing the KMS $2$-Wasserstein distance is NP-hard, and then we further propose a semidefinite relaxation (SDR) formulation (which can be solved efficiently in polynomial time) and provide a relaxation gap for the obtained solution. We provide numerical examples to demonstrate the good performance of our scheme for high-dimensional two-sample testing.

Optimization · Discrete and Combinatorial Optimization

Huigen Ye, Hua Xu, An Yan, Yaoyang Cheng

Large Neighborhood Search (LNS) is a widely used method for solving large-scale Mixed Integer Linear Programming (MILP) problems. The effectiveness of LNS crucially depends on the choice of the search neighborhood. However, existing strategies either rely on expert knowledge or computationally expensive Machine Learning (ML) approaches, both of which struggle to scale effectively for large problems. To address this, we propose LLM-LNS, a novel Large Language Model (LLM)-driven LNS framework for large-scale MILP problems. Our approach introduces a dual-layer self-evolutionary LLM agent to automate neighborhood selection, discovering effective strategies with scant small-scale training data that generalize well to large-scale MILPs. The inner layer evolves heuristic strategies to ensure convergence, while the outer layer evolves evolutionary prompt strategies to maintain diversity. Experimental results demonstrate that the proposed dual-layer agent outperforms state-of-the-art agents such as FunSearch and EOH. Furthermore, the full LLM-LNS framework surpasses manually designed LNS algorithms like ACP, ML-based LNS methods like CL-LNS, and large-scale solvers such as Gurobi and SCIP. It also achieves superior performance compared to advanced ML-based MILP optimization frameworks like GNN&GBDT and Light-MILPopt, further validating the effectiveness of our approach.

Social Aspects · Security

Yue Dai, Liang Liu, Xulong Tang, Youtao Zhang, Jun Yang

Temporal graph neural networks (TGNN) have achieved significant momentum in many real-world dynamic graph tasks.While most existing TGNN attack methods assume worst-case scenarios where attackers have complete knowledge of the input graph, the assumption may not always hold in real-world situations, where attackers can, at best, access information about existing nodes and edges but not future ones after the attack.However, studying adversarial attacks under these constraints is crucial, as limited future knowledge can reveal TGNN vulnerabilities overlooked in idealized settings.Nevertheless, designing effective attacks in such scenarios is challenging: the evolving graph can weaken their impact and make it hard to affect unseen nodes. To address these challenges, we introduce MemFreezing, a novel adversarial attack framework that delivers long-lasting and spreading disruptions in TGNNs without requiring post-attack knowledge of the graph. MemFreezing strategically injects fake nodes or edges to push node memories into a stable “frozen state,” reducing their responsiveness to subsequent graph changes and limiting their ability to convey meaningful information. As the graph evolves, these affected nodes maintain and propagate their frozen state through their neighbors. Experimental results show that MemFreezing persistently degrades TGNN performance across various tasks, offering a more enduring adversarial strategy under limited future knowledge.

Deep Learning

Jinpeng Chen, Runmin Cong, Yuzhi Zhao, Hongzheng Yang, Guangneng Hu, Horace Ip, Sam Kwong

Multimodal Continual Instruction Tuning (MCIT) aims to enable Multimodal Large Language Models (MLLMs) to incrementally learn new tasks without catastrophic forgetting, thus adapting to evolving requirements. In this paper, we explore the forgetting caused by such incremental training, categorizing it into superficial forgetting and essential forgetting. Superficial forgetting refers to cases where the model’s knowledge may not be genuinely lost, but its responses to previous tasks deviate from expected formats due to the influence of subsequent tasks’ answer styles, making the results unusable. On the other hand, essential forgetting refers to situations where the model provides correctly formatted but factually inaccurate answers, indicating a true loss of knowledge. Assessing essential forgetting necessitates addressing superficial forgetting first, as severe superficial forgetting can conceal the model’s knowledge state. Hence, we first introduce the Answer Style Diversification (ASD) paradigm, which defines a standardized process for data style transformations across different tasks, unifying their training sets into similarly diversified styles to prevent superficial forgetting caused by style shifts. Building on this, we propose RegLoRA to mitigate essential forgetting. RegLoRA stabilizes key parameters where prior knowledge is primarily stored by applying regularization to LoRA’s weight update matrices, enabling the model to retain existing competencies while remaining adaptable to new tasks. Experimental results demonstrate that our overall method, SEFE, achieves state-of-the-art performance.