mtybilly/Instruct2DS huggingface dataset:
QVAE-Mole: The Quantum VAE with Spherical Latent Variable Learning for 3-D Molecule Generation
Authors: Xinyu Ye, Junchi Yan Huanjin Wu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Molecule generation ideally in its 3-D form has enjoyed wide applications in material, chemistry, life science, etc. We propose the first quantum parametric circuit for 3-D molecule generation for its potential quantum advantage especially considering the arrival of Noisy Intermediate-Scale Quantum (NISQ) era. We choose the Variational AutoEncoder (VAE) scheme for its simplicity and one-shot generation ability, which we believe is more quantum-friendly compared with the auto-regressive generative models or diffusion models as used in classic approaches. Specifically, we present a quantum encoding scheme designed for 3-D molecules with qubits complexity $\mathcal{O}(C\log n)$ ($n$ is the number of atoms) and adopt a von Mises-Fisher (vMF) distributed latent space to meet the inherent coherence of the quantum system. We further design to encode conditions into quantum circuits for property-specified generation. Experimentally, our model could generate plausible 3-D molecules and achieve competitive quantitative performance with significantly reduced circuit parameters compared with their classic counterparts. The source code will be released upon publication.
Sample Complexity Reduction via Policy Difference Estimation in Tabular Reinforcement Learning
Authors: Andrew Wagenmaker, Lillian J. Ratliff, Kevin Jamieson Adhyyan Narang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In this paper, we study the non-asymptotic sample complexity for the pure exploration problem in contextual bandits and tabular reinforcement learning (RL): identifying an $\epsilon$-optimal policy from a set of policies $\Pi$ with high probability. Existing work in bandits has shown that it is possible to identify the best policy by estimating only the *difference* between the behaviors of individual policies–which can have substantially lower variance than estimating the behavior of each policy directly—yet the best-known complexities in RL fail to take advantage of this, and instead estimate the behavior of each policy directly. Does it suffice to estimate only the differences in the behaviors of policies in RL? We answer this question positively for contextual bandits, but in the negative for tabular RL, showing a separation between contextual bandits and RL. However, inspired by this, we show that it *almost* suffices to estimate only the differences in RL: if we can estimate the behavior of a *single* reference policy, it suffices to only estimate how any other policy deviates from this reference policy. We develop an algorithm which instantiates this principle and obtains, to the best of our knowledge, the tightest known bound on the sample complexity of tabular RL.
Decision Mamba: A Multi-Grained State Space Model with Self-Evolution Regularization for Offline RL
Authors: Xiang Deng, Gongwei Chen, Michael Yu Wang, Liqiang Nie Qi Lv
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: While the conditional sequence modeling with the transformer architecture has demonstrated its effectiveness in dealing with offline reinforcement learning (RL) tasks, it is struggle to handle out-of-distribution states and actions.Existing work attempts to address this issue by data augmentation with the learned policy or adding extra constraints with the value-based RL algorithm. However, these studies still fail to overcome the following challenges: (1) insufficiently utilizing the historical temporal information among inter-steps, (2) overlooking the local intra-step relationships among return-to-gos (RTGs), states, and actions, (3) overfitting suboptimal trajectories with noisy labels. To address these challenges, we propose $\textbf{D}$ecision $\textbf{M}$amba ($\textbf{DM}$), a novel multi-grained state space model (SSM) with a self-evolving policy learning strategy.DM explicitly models the historical hidden state to extract the temporal information by using the mamba architecture. To capture the relationship among RTG-state-action triplets, a fine-grained SSM module is designed and integrated into the original coarse-grained SSM in mamba, resulting in a novel mamba architecture tailored for offline RL. Finally, to mitigate the overfitting issue on noisy trajectories, a self-evolving policy is proposed by using progressive regularization. The policy evolves by using its own past knowledge to refine the suboptimal actions, thus enhancing its robustness on noisy demonstrations. Extensive experiments on various tasks show that DM outperforms other baselines substantially.
Distribution Learning with Valid Outputs Beyond the Worst-Case
Authors: Kamalika Chaudhuri Nick Rittler
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Generative models at times produce "invalid" outputs, such as images with generation artifacts and unnatural sounds. Validity-constrained distribution learning attempts to address this problem by requiring that the learned distribution have a provably small fraction of its mass in invalid parts of space -- something which standard loss minimization does not always ensure. To this end, a learner in this model can guide the learning via "validity queries", which allow it to ascertain the validity of individual examples. Prior work on this problem takes a worst-case stance, showing that proper learning requires an exponential number of validity queries, and demonstrating an improper algorithm which -- while generating guarantees in a wide-range of settings -- makes a relatively large polynomial number of validity queries. In this work, we take a first step towards characterizing regimes where guaranteeing validity is easier than in the worst-case. We show that when the data distribution lies in the model class and the log-loss is minimized, the number samples required to ensure validity has a weak dependence on the validity requirement. Additionally, we show that when the validity region belongs to a VC-class, a limited number of validity queries are often sufficient.
FairQueue: Rethinking Prompt Learning for Fair Text-to-Image Generation
Authors: Milad Abdollahzadeh, Xinda Ma, Ngai-Man Cheung Christopher T. H. Teo
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Recently, prompt learning has emerged as the state-of-the-art (SOTA) for fair text-to-image (T2I) generation. Specifically, this approach leverages readily available reference images to learn inclusive prompts for each target Sensitive Attribute (tSA), allowing for fair image generation. In this work, we first reveal that this prompt learning-based approach results in degraded sample quality. Our analysis shows that the approach's training objective--which aims to align the embedding differences of learned prompts and reference images-- could be sub-optimal, resulting in distortion of the learned prompts and degraded generated images. To further substantiate this claim, as our major contribution, we deep dive into the denoising subnetwork of the T2I model to track down the effect of these learned prompts by analyzing the cross-attention maps. In our analysis, we propose a novel prompt switching analysis: I2H and H2I. Furthermore, we propose new quantitative characterization of cross-attention maps. Our analysis reveals abnormalities in the early denoising steps, perpetuating improper global structure that results in degradation in the generated samples. Building on insights from our analysis, we propose two ideas: (i) Prompt Queuing and (ii) Attention Amplification to address the quality issue. Extensive experimental results on a wide range of tSAs show that our proposed method outperforms SOTA approach's image generation quality, while achieving competitive fairness. More resources at FairQueue Project site: https://sutd-visual-computing-group.github.io/FairQueue
ConMe: Rethinking Evaluation of Compositional Reasoning for Modern VLMs
Authors: Wei Lin, M. Jehanzeb Mirza, Jacob A. Hansen, Sivan Doveh, Victor Ion Butoi, Roei Herzig, Assaf Arbelle, Hilde Kuehne, Trevor Darrell, Chuang Gan, Aude Oliva, Rogerio Feris, Leonid Karlinsky Irene Huang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Compositional Reasoning (CR) entails grasping the significance of attributes, relations, and word order. Recent Vision-Language Models (VLMs), comprising a visual encoder and a Large Language Model (LLM) decoder, have demonstrated remarkable proficiency in such reasoning tasks. This prompts a crucial question: have VLMs effectively tackled the CR challenge? We conjecture that existing CR benchmarks may not adequately push the boundaries of modern VLMs due to the reliance on an LLM only negative text generation pipeline. Consequently, the negatives produced either appear as outliers from the natural language distribution learned by VLMs' LLM decoders or as improbable within the corresponding image context. To address these limitations, we introduce ConMe\footnote{ConMe is an abbreviation for Confuse Me.} -- a compositional reasoning benchmark and a novel data generation pipeline leveraging VLMs to produce `hard CR Q&A'. Through a new concept of VLMs conversing with each other to collaboratively expose their weaknesses, our pipeline autonomously generates, evaluates, and selects challenging compositional reasoning questions, establishing a robust CR benchmark, also subsequently validated manually. Our benchmark provokes a noteworthy, up to 33%, decrease in CR performance compared to preceding benchmarks, reinstating the CR challenge even for state-of-the-art VLMs.
SnapKV: LLM Knows What You are Looking for Before Generation
Authors: Yingbing Huang, Bowen Yang, Bharat Venkitesh, Acyr Locatelli, Hanchen Ye, Tianle Cai, Patrick Lewis, Deming Chen Yuhong Li
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Large Language Models (LLMs) have made remarkable progress in processing extensive contexts, with the Key-Value (KV) cache playing a vital role in enhancing their performance. However, the growth of the KV cache in response to increasing input length poses challenges to memory and time efficiency. To address this problem, this paper introduces SnapKV, an innovative and fine-tuning-free approach that efficiently minimizes KV cache size while still delivering comparable performance in real-world applications.We discover that each attention head in the model consistently focuses on specific prompt attention features during generation. Meanwhile, this robust pattern can be obtained from an `observation' window located at the end of the prompts. Drawing on this insight, SnapKV automatically compresses KV caches by selecting clustered important KV positions for each attention head. Our approach significantly reduces the growing computational overhead and memory footprint when processing long input sequences. Specifically, SnapKV achieves a consistent decoding speed with a 3.6x increase in generation speed and an 8.2x enhancement in memory efficiency compared to baseline when processing inputs of 16K tokens. At the same time, it maintains comparable performance to baseline models across 16 long sequence datasets. Moreover, SnapKV can process up to 380K context tokens on a single A100-80GB GPU using HuggingFace implementation with minor changes, exhibiting only a negligible accuracy drop in the Needle-in-a-Haystack test. Further comprehensive studies suggest SnapKV's potential for practical applications.
Boosting the Potential of Large Language Models with an Intelligent Information Assistant
Authors: Zheng Liu, Zhicheng Dou Yujia Zhou
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The emergence of Large Language Models (LLMs) has significantly advanced natural language processing, but these models often generate factually incorrect information, known as "hallucination." Initial retrieval-augmented generation (RAG) methods like the "Retrieve-Read" framework was inadequate for complex reasoning tasks. Subsequent prompt-based RAG strategies and Supervised Fine-Tuning (SFT) methods improved performance but required frequent retraining and risked altering foundational LLM capabilities. To cope with these challenges, we propose Assistant-based Retrieval-Augmented Generation (AssistRAG), integrating an intelligent information assistant within LLMs. This assistant manages memory and knowledge through tool usage, action execution, memory building, and plan specification. Using a two-phase training approach—Curriculum Assistant Learning and Reinforced Preference Optimization—AssistRAG enhances information retrieval and decision-making. Experiments show AssistRAG significantly outperforms benchmarks, especially benefiting less advanced LLMs, by providing superior reasoning capabilities and accurate responses.
Parallel Backpropagation for Shared-Feature Visualization
Authors: Anna Bognár, Ghazaleh Ghamkhari Nejad, Albert Mukovskiy, Lucas Martini, Martin A. Giese, Rufin Vogels Alexander Lappe
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: High-level visual brain regions contain subareas in which neurons appear to respond more strongly to examples of a particular semantic category, like faces or bodies, rather than objects. However, recent work has shown that while this finding holds on average, some out-of-category stimuli also activate neurons in these regions. This may be due to visual features common among the preferred class also being present in other images. Here, we propose a deep-learning-based approach for visualizing these features. For each neuron, we identify relevant visual features driving its selectivity by modelling responses to images based on latent activations of a deep neural network. Given an out-of-category image which strongly activates the neuron, our method first identifies a reference image from the preferred category yielding a similar feature activation pattern. We then backpropagate latent activations of both images to the pixel level, while enhancing the identified shared dimensions and attenuating non-shared features. The procedure highlights image regions containing shared features driving responses of the model neuron. We apply the algorithm to novel recordings from body-selective regions in macaque IT cortex in order to understand why some images of objects excite these neurons. Visualizations reveal object parts which resemble parts of a macaque body, shedding light on neural preference of these objects.
A two-scale Complexity Measure for Deep Learning Models
Authors: Gian Paolo Leonardi, Alessio Figalli, David Sutter Massimiliano Datres
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We introduce a novel capacity measure 2sED for statistical models based on the effective dimension. The new quantity provably bounds the generalization error under mild assumptions on the model. Furthermore, simulations on standard data sets and popular model architectures show that 2sED correlates well with the training error. For Markovian models, we show how to efficiently approximate 2sED from below through a layerwise iterative approach, which allows us to tackle deep learning models with a large number of parameters. Simulation results suggest that the approximation is good for different prominent models and data sets.
Communication-Efficient Federated Group Distributionally Robust Optimization
Authors: Tianbao Yang Zhishuai Guo
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Federated learning faces challenges due to the heterogeneity in data volumes and distributions at different clients, which can compromise model generalization ability to various distributions. Existing approaches to address this issue based on group distributionally robust optimization (GDRO) often lead to high communication and sample complexity.To this end, this work introduces algorithms tailored for communication-efficient Federated Group Distributionally Robust Optimization (FGDRO). Our contributions are threefold: Firstly, we introduce the FGDRO-CVaR algorithm, which optimizes the average top-K losses while reducing communication complexity to $O(1/\epsilon^4)$, where $\epsilon$ denotes the desired precision level. Secondly, our FGDRO-KL algorithm is crafted to optimize KL regularized FGDRO, cutting communication complexity to $O(1/\epsilon^3)$. Lastly, we propose FGDRO-KL-Adam to utilize Adam-type local updates in FGDRO-KL, which not only maintains a communication cost of $O(1/\epsilon^3)$ but also shows potential to surpass SGD-type local steps in practical applications.The effectiveness of our algorithms has been demonstrated on a variety of real-world tasks, including natural language processing and computer vision.
On Differentially Private U Statistics
Authors: Po-Ling Loh, Shourya Pandey, Purnamrita Sarkar Kamalika Chaudhuri
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We consider the problem of privately estimating a parameter $\mathbb{E}[h(X_1,\dots,X_k)]$, where $X_1$, $X_2$, $\dots$, $X_k$ are i.i.d. data from some distribution and $h$ is a permutation-invariant function. Without privacy constraints, the standard estimators for this task are U-statistics, which commonly arise in a wide range of problems, including nonparametric signed rank tests, symmetry testing, uniformity testing, and subgraph counts in random networks, and are the unique minimum variance unbiased estimators under mild conditions. Despite the recent outpouring of interest in private mean estimation, privatizing U-statistics has received little attention. While existing private mean estimation algorithms can be applied in a black-box manner to obtain confidence intervals, we show that they can lead to suboptimal private error, e.g., constant-factor inflation in the leading term, or even $\Theta(1/n)$ rather than $O(1/n^2)$ in degenerate settings. To remedy this, we propose a new thresholding-based approach that reweights different subsets of the data using _local Hájek projections_. This leads to nearly optimal private error for non-degenerate U-statistics and a strong indication of near-optimality for degenerate U-statistics.
Sketched Lanczos uncertainty score: a low-memory summary of the Fisher information
Authors: Lorenzo Beretta, Søren Hauberg Marco Miani
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Current uncertainty quantification is memory and compute expensive, which hinders practical uptake. To counter, we develop Sketched Lanczos Uncertainty (SLU): an architecture-agnostic uncertainty score that can be applied to pre-trained neural networks with minimal overhead. Importantly, the memory use of SLU only grows logarithmically with the number of model parameters. We combine Lanczos' algorithm with dimensionality reduction techniques to compute a sketch of the leading eigenvectors of a matrix. Applying this novel algorithm to the Fisher information matrix yields a cheap and reliable uncertainty score. Empirically, SLU yields well-calibrated uncertainties, reliably detects out-of-distribution examples, and consistently outperforms existing methods in the low-memory regime.
Unified Generative and Discriminative Training for Multi-modal Large Language Models
Authors: Juncheng Li, Qifan Yu, Kaihang Pan, Hao Fei, Zhiqi Ge, Shuai Yang, Siliang Tang, Hanwang Zhang, Qianru Sun Wei Chow
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In recent times, Vision-Language Models (VLMs) have been trained under two predominant paradigms. Generative training has enabled Multimodal Large Language Models (MLLMs) to tackle various complex tasks, yet issues such as hallucinations and weak object discrimination persist. Discriminative training, exemplified by models like CLIP, excels in zero-shot image-text classification and retrieval, yet struggles with complex scenarios requiring fine-grained semantic differentiation. This paper addresses these challenges by proposing a unified approach that integrates the strengths of both paradigms. Considering interleaved image-text sequences as the general format of input samples, we introduce a structure-induced training strategy that imposes semantic relationships between input samples and the MLLM’s hidden state. This approach enhances the MLLM’s ability to capture global semantics and distinguish fine-grained semantics. By leveraging dynamic sequence alignment within the Dynamic Time Warping framework and integrating a novel kernel for fine-grained semantic differentiation, our method effectively balances generative and discriminative tasks. Extensive experiments demonstrate the effectiveness of our approach, achieving state-of-the-art results in multiple generative tasks, especially those requiring cognitive and discrimination abilities. Additionally, our method surpasses discriminative benchmarks in interleaved and fine-grained retrieval tasks. By employing a retrieval-augmented generation strategy, our approach further enhances performance in some generative tasks within one model, offering a promising direction for future research in vision-language modeling.
Why Do We Need Weight Decay in Modern Deep Learning?
Authors: Maksym Andriushchenko, Aditya Varre, Nicolas Flammarion Francesco D'Angelo
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Weight decay is a broadly used technique for training state-of-the-art deep networks from image classification to large language models. Despite its widespread usage and being extensively studied in the classical literature, its role remains poorly understood for deep learning. In this work, we highlight that the role of weight decay in modern deep learning is different from its regularization effect studied in classical learning theory. For deep networks on vision tasks trained with multipass SGD, we show how weight decay modifies the optimization dynamics enhancing the ever-present implicit regularization of SGD via the loss stabilization mechanism. In contrast, for large language models trained with nearly one-epoch training, we describe how weight decay balances the bias-variance tradeoff in stochastic optimization leading to lower training loss and improved training stability. Overall, we present a unifying perspective from ResNets on vision tasks to LLMs: weight decay is never useful as an explicit regularizer but instead changes the training dynamics in a desirable way.
Efficient LLM Jailbreak via Adaptive Dense-to-sparse Constrained Optimization
Authors: Weichen Yu, Yining Li, Tianjun Yao, Xiang Li, Wenhe Liu, Lijun Yu, Zhiqiang Shen, Kai Chen, Matt Fredrikson Kai Hu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Recent research indicates that large language models (LLMs) are susceptible to jailbreaking attacks that can generate harmful content. This paper introduces a novel token-level attack method, Adaptive Dense-to-Sparse Constrained Optimization (ADC), which has been shown to successfully jailbreak multiple open-source LLMs. Drawing inspiration from the difficulties of discrete token optimization, our method relaxes the discrete jailbreak optimization into a continuous optimization process while gradually increasing the sparsity of the optimizing vectors. This technique effectively bridges the gap between discrete and continuous space optimization. Experimental results demonstrate that our method is more effective and efficient than state-of-the-art token-level methods. On Harmbench, our approach achieves the highest attack success rate on seven out of eight LLMs compared to the latest jailbreak methods. \textcolor{red}{Trigger Warning: This paper contains model behavior that can be offensive in nature.}
On conditional diffusion models for PDE simulations
Authors: Cristiana Diaconu, Federico Bergamin, Paris Perdikaris, José Miguel Hernández-Lobato, Richard E. Turner, Emile Mathieu Aliaksandra Shysheya
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Modelling partial differential equations (PDEs) is of crucial importance in science and engineering, and it includes tasks ranging from forecasting to inverse problems, such as data assimilation. However, most previous numerical and machine learning approaches that target forecasting cannot be applied out-of-the-box for data assimilation. Recently, diffusion models have emerged as a powerful tool for conditional generation, being able to flexibly incorporate observations without retraining. In this work, we perform a comparative study of score-based diffusion models for forecasting and assimilation of sparse observations.  In particular, we focus on diffusion models that are either trained in a conditional manner, or conditioned after unconditional training. We address the shortcomings of existing models by proposing 1) an autoregressive sampling approach, that significantly improves performance in forecasting, 2) a new training strategy for conditional score-based models that achieves stable performance over a range of history lengths, and 3) a hybrid model which employs flexible pre-training conditioning on initial conditions and flexible post-training conditioning to handle data assimilation. We empirically show that these modifications are crucial for successfully tackling the combination of forecasting and data assimilation, a task commonly encountered in real-world scenarios.
Detecting Brittle Decisions for Free: Leveraging Margin Consistency in Deep Robust Classifiers
Authors: Sabyasachi Sahoo, Yann Pequignot, Frédéric Precioso, Christian Gagné Jonas Ngnawé
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Despite extensive research on adversarial training strategies to improve robustness, the decisions of even the most robust deep learning models can still be quite sensitive to imperceptible perturbations, creating serious risks when deploying them for high-stakes real-world applications. While detecting such cases may be critical, evaluating a model's vulnerability at a per-instance level using adversarial attacks is computationally too intensive and unsuitable for real-time deployment scenarios. The input space margin is the exact score to detect non-robust samples and is intractable for deep neural networks. This paper introduces the concept of margin consistency -- a property that links the input space margins and the logit margins in robust models -- for efficient detection of vulnerable samples. First, we establish that margin consistency is a necessary and sufficient condition to use a model's logit margin as a score for identifying non-robust samples. Next, through comprehensive empirical analysis of various robustly trained models on CIFAR10 and CIFAR100 datasets, we show that they indicate high margin consistency with a strong correlation between their input space margins and the logit margins. Then, we show that we can effectively use the logit margin to confidently detect brittle decisions with such models. Finally, we address cases where the model is not sufficiently margin-consistent by learning a pseudo-margin from the feature representation. Our findings highlight the potential of leveraging deep representations to efficiently assess adversarial vulnerability in deployment scenarios.
Generalizing Weather Forecast to Fine-grained Temporal Scales via Physics-AI Hybrid Modeling
Authors: Fenghua Ling, Wenlong Zhang, Tao Han, Hao Chen, Wanli Ouyang, Lei Bai Wanghan Xu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Data-driven artificial intelligence (AI) models have made significant advancements in weather forecasting, particularly in medium-range and nowcasting. However, most data-driven weather forecasting models are black-box systems that focus on learning data mapping rather than fine-grained physical evolution in the time dimension. Consequently, the limitations in the temporal scale of datasets prevent these models from forecasting at finer time scales. This paper proposes a physics-AI hybrid model (i.e., WeatherGFT) which generalizes weather forecasts to finer-grained temporal scales beyond training dataset. Specifically, we employ a carefully designed PDE kernel to simulate physical evolution on a small time scale (e.g., 300 seconds) and use a parallel neural networks with a learnable router for bias correction. Furthermore, we introduce a lead time-aware training framework to promote the generalization of the model at different lead times. The weight analysis of physics-AI modules indicates that physics conducts major evolution while AI performs corrections adaptively. Extensive experiments show that WeatherGFT trained on an hourly dataset, effectively generalizes forecasts across multiple time scales, including 30-minute, which is even smaller than the dataset's temporal resolution.
Cross-Modality Perturbation Synergy Attack for Person Re-identification
Authors: Zhun Zhong, Yansong Qu, Zhiming Luo, Rongrong Ji, Min Jiang Yunpeng Gong
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In recent years, there has been significant research focusing on addressing security concerns in single-modal person re-identification (ReID) systems that are based on RGB images. However, the safety of cross-modality scenarios, which are more commonly encountered in practical applications involving images captured by infrared cameras, has not received adequate attention. The main challenge in cross-modality ReID lies in effectively dealing with visual differences between different modalities. For instance, infrared images are typically grayscale, unlike visible images that contain color information. Existing attack methods have primarily focused on the characteristics of the visible image modality, overlooking the features of other modalities and the variations in data distribution among different modalities. This oversight can potentially undermine the effectiveness of these methods in image retrieval across diverse modalities. This study represents the first exploration into the security of cross-modality ReID models and proposes a universal perturbation attack specifically designed for cross-modality ReID. This attack optimizes perturbations by leveraging gradients from diverse modality data, thereby disrupting the discriminator and reinforcing the differences between modalities. We conducted experiments on three widely used cross-modality datasets, namely RegDB, SYSU, and LLCM. The results not only demonstrate the effectiveness of our method but also provide insights for future improvements in the robustness of cross-modality ReID systems.
NeuroBOLT: Resting-state EEG-to-fMRI Synthesis with Multi-dimensional Feature Mapping
Authors: Ange Lou, Ziyuan Xu, Shengchao Zhang, Shiyu Wang, Dario J. Englot, Soheil Kolouri, Daniel Moyer, Roza G. Bayrak, Catie Chang Yamin Li
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Functional magnetic resonance imaging (fMRI) is an indispensable tool in modern neuroscience, providing a non-invasive window into whole-brain dynamics at millimeter-scale spatial resolution. However, fMRI is constrained by issues such as high operation costs and immobility. With the rapid advancements in cross-modality synthesis and brain decoding, the use of deep neural networks has emerged as a promising solution for inferring whole-brain, high-resolution fMRI features directly from electroencephalography (EEG), a more widely accessible and portable neuroimaging modality. Nonetheless, the complex projection from neural activity to fMRI hemodynamic responses and the spatial ambiguity of EEG pose substantial challenges both in modeling and interpretability. Relatively few studies to date have developed approaches for EEG-fMRI translation, and although they have made significant strides, the inference of fMRI signals in a given study has been limited to a small set of brain areas and to a single condition (i.e., either resting-state or a specific task). The capability to predict fMRI signals in other brain areas, as well as to generalize across conditions, remain critical gaps in the field. To tackle these challenges, we introduce a novel and generalizable framework: NeuroBOLT, i.e., Neuro-to-BOLD Transformer, which leverages multi-dimensional representation learning from temporal, spatial, and spectral domains to translate raw EEG data to the corresponding fMRI activity signals across the brain. Our experiments demonstrate that NeuroBOLT effectively reconstructs unseen resting-state fMRI signals from primary sensory, high-level cognitive areas, and deep subcortical brain regions, achieving state-of-the-art accuracy with the potential to generalize across varying conditions and sites, which significantly advances the integration of these two modalities.
Fast Last-Iterate Convergence of Learning in Games Requires Forgetful Algorithms
Authors: Gabriele Farina, Julien Grand-Clément, Christian Kroer, Chung-Wei Lee, Haipeng Luo, Weiqiang Zheng Yang Cai
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Self play via online learning is one of the premier ways to solve large-scale zero-sum games, both in theory and practice. Particularly popular algorithms include optimistic multiplicative weights update (OMWU) and optimistic gradient-descent-ascent (OGDA). While both algorithms enjoy $O(1/T)$ ergodic convergence to Nash equilibrium in two-player zero-sum games, OMWU offers several advantages, including logarithmic dependence on the size of the payoff matrix and $\tilde{O}(1/T)$ convergence to coarse correlated equilibria even in general-sum games. However, in terms of last-iterate convergence in two-player zero-sum games, an increasingly popular topic in this area, OGDA guarantees that the duality gap shrinks at a rate of $(1/\sqrt{T})$, while the best existing last-iterate convergence for OMWU depends on some game-dependent constant that could be arbitrarily large. This begs the question: is this potentially slow last-iterate convergence an inherent disadvantage of OMWU, or is the current analysis too loose? Somewhat surprisingly, we show that the former is true. More generally, we prove that a broad class of algorithms that do not forget the past quickly all suffer the same issue: for any arbitrarily small $\delta>0$, there exists a $2\times 2$ matrix game such that the algorithm admits a constant duality gap even after $1/\delta$ rounds. This class of algorithms includes OMWU and other standard optimistic follow-the-regularized-leader algorithms.
Coherent 3D Scene Diffusion From a Single RGB Image
Authors: Angela Dai, Norman Müller, Matthias Nießner Manuel Dahnert
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We present a novel diffusion-based approach for coherent 3D scene reconstruction from a single RGB image. Our method utilizes an image-conditioned 3D scene diffusion model to simultaneously denoise the 3D poses and geometries of all objects within the scene.Motivated by the ill-posed nature of the task and to obtain consistent scene reconstruction results, we learn a generative scene prior by conditioning on all scene objects simultaneously to capture scene context and by allowing the model to learn inter-object relationships throughout the diffusion process.We further propose an efficient surface alignment loss to facilitate training even in the absence of full ground-truth annotation, which is common in publicly available datasets. This loss leverages an expressive shape representation, which enables direct point sampling from intermediate shape predictions.By framing the task of single RGB image 3D scene reconstruction as a conditional diffusion process, our approach surpasses current state-of-the-art methods, achieving a 12.04\% improvement in AP3D on SUN RGB-D and a 13.43\% increase in F-Score on Pix3D.
DeepStack: Deeply Stacking Visual Tokens is Surprisingly Simple and Effective for LMMs
Authors: Jianwei Yang, Rui Tian, Xiyang Dai, Zuxuan Wu, Jianfeng Gao, Yu-Gang Jiang Lingchen Meng
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Most large multimodal models (LMMs) are implemented by feeding visual tokens as a sequence into the first layer of a large language model (LLM). The resulting architecture is simple but significantly increases computation and memory costs, as it has to handle a large number of additional tokens in its input layer. This paper presents a new architecture *DeepStack* for LMMs. Considering $N$ layers in the language and vision transformer of LMMs, we stack the visual tokens into $N$ groups and feed each group to its aligned transformer layer from bottom to top. Surprisingly, this simple method greatly enhances the power of LMMs to model interactions among visual tokens across layers but with minimal additional cost. We apply *DeepStack* to both language and vision transformer in LMMs, and validate the effectiveness of *DeepStack* LMMs with extensive empirical results. Using the same context length, our DeepStack 7B and 13B parameters surpass their counterparts by 2.7 and 2.9 on average across 9 benchmarks, respectively. Using only one-fifth of the context length, DeepStack rivals closely to the counterparts that use the full context length. These gains are particularly pronounced on high-resolution tasks, *e.g.*, 4.2, 11.0, and 4.0 improvements on TextVQA, DocVQA, and InfoVQA compared to LLaVA-1.5-7B, respectively. We further apply *DeepStack* to vision transformer layers, which brings us a similar amount of improvements, 3.8 on average compared with LLaVA-1.5-7B.
Neuro-Symbolic Data Generation for Math Reasoning
Authors: Zhi Zhou, Yuan Yao, Yu-Feng Li, Chun Cao, Fan Yang, Xian Zhang, Xiaoxing Ma Zenan Li
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: A critical question about Large Language Models (LLMs) is whether their apparent deficiency in mathematical reasoning is inherent, or merely a result of insufficient exposure to high-quality mathematical data. To explore this, we developed an automated method for generating high-quality, supervised mathematical datasets. The method carefully mutates existing math problems, ensuring both diversity and validity of the newly generated problems. This is achieved by a neuro-symbolic data generation framework combining the intuitive informalization strengths of LLMs, and the precise symbolic reasoning of math solvers along with projected Markov chain Monte Carlo sampling in the highly-irregular symbolic space.Empirical experiments demonstrate the high quality of data generated by the proposed method, and that the LLMs, specifically LLaMA-2 and Mistral, when realigned with the generated data, surpass their state-of-the-art counterparts.
Consistency Diffusion Bridge Models
Authors: Kaiwen Zheng, Jianfei Chen, Fan Bao, Jun Zhu Guande He
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Diffusion models (DMs) have become the dominant paradigm of generative modeling in a variety of domains by learning stochastic processes from noise to data. Recently, diffusion denoising bridge models (DDBMs), a new formulation of generative modeling that builds stochastic processes between fixed data endpoints based on a reference diffusion process, have achieved empirical success across tasks with coupled data distribution, such as image-to-image translation. However, DDBM's sampling process typically requires hundreds of network evaluations to achieve decent performance, which may impede their practical deployment due to high computational demands. In this work, inspired by the recent advance of consistency models in DMs, we tackle this problem by learning the consistency function of the probability-flow ordinary differential equation (PF-ODE) of DDBMs, which directly predicts the solution at a starting step given any point on the ODE trajectory. Based on a dedicated general-form ODE solver, we propose two paradigms: consistency bridge distillation and consistency bridge training, which is flexible to apply on DDBMs with broad design choices. Experimental results show that our proposed method could sample $4\times$ to $50\times$ faster than the base DDBM and produce better visual quality given the same step in various tasks with pixel resolution ranging from $64 \times 64$ to $256 \times 256$, as well as supporting downstream tasks such as semantic interpolation in the data space.
Dense Associative Memory Through the Lens of Random Features
Authors: Duen Horng Chau, Hendrik Strobelt, Parikshit Ram, Dmitry Krotov Benjamin Hoover
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Dense Associative Memories are high storage capacity variants of the Hopfield networks that are capable of storing a large number of memory patterns in the weights of the network of a given size. Their common formulations typically require storing each pattern in a separate set of synaptic weights, which leads to the increase of the number of synaptic weights when new patterns are introduced. In this work we propose an alternative formulation of this class of models using random features, commonly used in kernel methods. In this formulation the number of network's parameters remains fixed. At the same time, new memories can be added to the network by modifying existing weights. We show that this novel network closely approximates the energy function and dynamics of conventional Dense Associative Memories and shares their desirable computational properties.
A Simple yet Universal Framework for Depth Completion
Authors: Hae-Gon Jeon Jin-Hwi Park
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Consistent depth estimation across diverse scenes and sensors is a crucial challenge in computer vision, especially when deploying machine learning models in the real world. Traditional methods depend heavily on extensive pixel-wise labeled data, which is costly and labor-intensive to acquire, and frequently have difficulty in scale issues on various depth sensors. In response, we define Universal Depth Completion (UniDC) problem. We also present a baseline architecture, a simple yet effective approach tailored to estimate scene depth across a wide range of sensors and environments using minimal labeled data. Our approach addresses two primary challenges: generalizable knowledge of unseen scene configurations and strong adaptation to arbitrary depth sensors with various specifications. To enhance versatility in the wild, we utilize a foundation model for monocular depth estimation that provides a comprehensive understanding of 3D structures in scenes. Additionally, for fast adaptation to off-the-shelf sensors, we generate a pixel-wise affinity map based on the knowledge from the foundation model. We then adjust depth information from arbitrary sensors to the monocular depth along with the constructed affinity. Furthermore, to boost up both the adaptability and generality, we embed the learned features into hyperbolic space, which builds implicit hierarchical structures of 3D data from fewer examples. Extensive experiments demonstrate the proposed method's superior generalization capabilities for UniDC problem over state-of-the-art depth completion. Source code is publicly available at https://github.com/JinhwiPark/UniDC.
Identifying Equivalent Training Dynamics
Authors: Juan Bello-Rivas, Maria Fonoberova, Ryan Mohr, Yannis G. Kevrekidis, Igor Mezić William T. Redman
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Study of the nonlinear evolution deep neural network (DNN) parameters undergo during training has uncovered regimes of distinct dynamical behavior. While a detailed understanding of these phenomena has the potential to advance improvements in training efficiency and robustness, the lack of methods for identifying when DNN models have equivalent dynamics limits the insight that can be gained from prior work. Topological conjugacy, a notion from dynamical systems theory, provides a precise definition of dynamical equivalence, offering a possible route to address this need. However, topological conjugacies have historically been challenging to compute. By leveraging advances in Koopman operator theory, we develop a framework for identifying conjugate and non-conjugate training dynamics. To validate our approach, we demonstrate that comparing Koopman eigenvalues can correctly identify a known equivalence between online mirror descent and online gradient descent. We then utilize our approach to: (a) identify non-conjugate training dynamics between shallow and wide fully connected neural networks; (b) characterize the early phase of training dynamics in convolutional neural networks; (c) uncover non-conjugate training dynamics in Transformers that do and do not undergo grokking. Our results, across a range of DNN architectures, illustrate the flexibility of our framework and highlight its potential for shedding new light on training dynamics.
DRACO: A Denoising-Reconstruction Autoencoder for Cryo-EM
Authors: Haizhao Dai, Qihe Chen, Yan Zeng, Jiakai Zhang, Yuan Pei, Jingyi Yu Yingjun Shen
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Foundation models in computer vision have demonstrated exceptional performance in zero-shot and few-shot tasks by extracting multi-purpose features from large-scale datasets through self-supervised pre-training methods. However, these models often overlook the severe corruption in cryogenic electron microscopy (cryo-EM) images by high-level noises. We introduce DRACO, a Denoising-Reconstruction Autoencoder for CryO-EM, inspired by the Noise2Noise (N2N) approach. By processing cryo-EM movies into odd and even images and treating them as independent noisy observations, we apply a denoising-reconstruction hybrid training scheme. We mask both images to create denoising and reconstruction tasks. For DRACO's pre-training, the quality of the dataset is essential, we hence build a high-quality, diverse dataset from an uncurated public database, including over 270,000 movies or micrographs. After pre-training, DRACO naturally serves as a generalizable cryo-EM image denoiser and a foundation model for various cryo-EM downstream tasks. DRACO demonstrates the best performance in denoising, micrograph curation, and particle picking tasks compared to state-of-the-art baselines.