GenAI4ELab/papercli-papers huggingface dataset:
Optimal deep learning of holomorphic operators between Banach spaces
Authors: Ben Adcock; Nick Dexter; Sebastian Moraga
Venue: NeurIPS 2024 (NeurIPS 2024 spotlight)

Abstract: Operator learning problems arise in many key areas of scientific computing where Partial Differential Equations (PDEs) are used to model physical systems. In such scenarios, the operators map between Banach or Hilbert spaces. In this work, we tackle the problem of learning operators between Banach spaces, in contrast to the vast majority of past works considering only Hilbert spaces. We focus on learning holomorphic operators -- an important class of problems with many applications. We combine arbitrary approximate encoders and decoders with standard feedforward Deep Neural Network (DNN) architectures -- specifically, those with constant width exceeding the depth -- under standard $\ell^2$-loss minimization. We first identify a family of  DNNs such that the resulting Deep Learning (DL) procedure achieves optimal generalization bounds for such operators. For standard fully-connected architectures, we then show that there are uncountably many minimizers of the training problem that yield equivalent optimal performance. The DNN architectures we consider are `problem agnostic', with width and depth only depending on the amount of training data $m$ and not on regularity assumptions of the target operator. Next, we show that DL is optimal for this problem: no recovery procedure can surpass these generalization bounds up to log terms. Finally, we present numerical results demonstrating the practical performance on challenging problems including the parametric diffusion, Navier-Stokes-Brinkman and Boussinesq PDEs.
On Statistical Rates and  Provably Efficient Criteria of Latent Diffusion Transformers (DiTs)
Authors: Jerry Yao-Chieh Hu; Weimin Wu; Zhuoru Li; Sophia Pi; Zhao Song; Han Liu
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: We investigate the statistical and computational limits of latent **Di**ffusion **T**ransformers (**DiTs**) under the low-dimensional linear latent space assumption. Statistically, we study the universal approximation and sample complexity of the DiTs score function, as well as the distribution recovery property of the initial data. Specifically, under mild data assumptions, we derive an approximation error bound for the score network of latent DiTs, which is sub-linear in the latent space dimension. Additionally, we derive the corresponding sample complexity bound and show that the data distribution generated from the estimated score function converges toward a proximate area of the original one.
Computationally, we characterize the hardness of both forward inference and backward computation of latent DiTs, assuming the Strong Exponential Time Hypothesis (SETH). For forward inference, we identify efficient criteria for all possible latent DiTs inference algorithms and showcase our theory by pushing the efficiency toward almost-linear time inference. For backward computation, we leverage the low-rank structure within the gradient computation of DiTs training for possible algorithmic speedup. Specifically, we show that such speedup achieves almost-linear time latent DiTs training by casting the DiTs gradient as a series of chained low-rank approximations with bounded error.
Under the low-dimensional assumption, we show that the statistical rates and the computational efficiency are all dominated by the dimension of the subspace, suggesting that latent DiTs have the potential to bypass the challenges associated with the high dimensionality of initial data.
Causal Temporal Representation Learning with Nonstationary Sparse Transition
Authors: Xiangchen Song; Zijian Li; Guangyi Chen; Yujia Zheng; Yewen Fan; Xinshuai Dong; Kun Zhang
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Causal Temporal Representation Learning (Ctrl) methods aim to identify the temporal causal dynamics of complex nonstationary temporal sequences. Despite the success of existing Ctrl methods, they require either directly observing the domain variables or assuming a Markov prior on them. Such requirements limit the application of these methods in real-world scenarios when we do not have such prior knowledge of the domain variables. To address this problem, this work adopts a sparse transition assumption, aligned with intuitive human understanding, and presents identifiability results from a theoretical perspective. In particular, we explore under what conditions on the significance of the variability of the transitions we can build a model to identify the distribution shifts. Based on the theoretical result, we introduce a novel framework, *Causal Temporal Representation Learning with Nonstationary Sparse Transition* (CtrlNS), designed to leverage the constraints on transition sparsity and conditional independence to reliably identify both distribution shifts and latent factors. Our experimental evaluations on synthetic and real-world datasets demonstrate significant improvements over existing baselines, highlighting the effectiveness of our approach.
4+3 Phases of Compute-Optimal Neural Scaling Laws
Authors: Elliot Paquette; Courtney Paquette; Lechao Xiao; Jeffrey Pennington
Venue: NeurIPS 2024 (NeurIPS 2024 spotlight)

Abstract: We consider the solvable neural scaling model with three parameters: data complexity, target complexity, and model-parameter-count. We use this neural scaling model to derive new predictions about the compute-limited, infinite-data scaling law regime.  To train the neural scaling model, we run one-pass stochastic gradient descent on a mean-squared loss.  We derive a representation of the loss curves which holds over all iteration counts and improves in accuracy as the model parameter count grows.  We then analyze the compute-optimal model-parameter-count, and identify 4 phases (+3 subphases) in the data-complexity/target-complexity phase-plane.  The phase boundaries are determined by the relative importance of model capacity, optimizer noise, and embedding of the features. We furthermore derive, with mathematical proof and extensive numerical evidence, the scaling-law exponents in all of these phases, in particular computing the optimal model-parameter-count as a function of floating point operation budget. We include a colab notebook https://tinyurl.com/2saj6bkj, nanoChinchilla, that reproduces some key results of the paper.
ZeroMark: Towards Dataset Ownership Verification without Disclosing Watermark
Authors: Junfeng Guo; Yiming Li; Ruibo Chen; Yihan Wu; Chenxi Liu; Heng Huang
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: High-quality public datasets significantly prompt the prosperity of deep neural networks (DNNs). Currently, dataset ownership verification (DOV), which consists of dataset watermarking and ownership verification, is the only feasible solution to protect their copyright by preventing unauthorized use. In this paper, we revisit existing DOV methods and find that they all mainly focused on the first stage by designing different types of dataset watermarks and directly exploiting watermarked samples as the verification samples for ownership verification. As such, their success relies on an underlying assumption that verification is a \emph{one-time} and \emph{privacy-preserving} process, which does not necessarily hold in practice. To alleviate this problem, we propose \emph{ZeroMark} to conduct ownership verification without disclosing dataset-specified watermarks. Our method is inspired by our empirical and theoretical findings of the intrinsic property of DNNs trained on the watermarked dataset. Specifically, ZeroMark first generates the closest boundary version of given benign samples and calculates their boundary gradients under the label-only black-box setting. After that, it examines whether the given suspicious method has been trained on the protected dataset by performing a hypothesis test, based on the cosine similarity measured on the boundary gradients and the watermark pattern. Extensive experiments on benchmark datasets verify the effectiveness of our ZeroMark and its resistance to potential adaptive attacks. The codes for reproducing our main experiments are publicly available at \href{https://github.com/JunfengGo/ZeroMark.git}{GitHub}.
Is O(log N) practical? Near-Equivalence Between Delay Robustness and Bounded Regret in Bandits and RL
Authors: Enoch H. Kang; Panganamala Kumar
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Interactive decision making, encompassing bandits, contextual bandits, and reinforcement learning, has recently been of interest to theoretical studies of experimentation design and recommender system algorithm research. One recent finding in this area is that the well-known Graves-Lai constant being zero is a necessary and sufficient condition for achieving bounded (or constant) regret in interactive decision-making. As this condition may be a strong requirement for many applications, the practical usefulness of pursuing bounded regret has been questioned. In this paper, we show that the condition of the Graves-Lai constant being zero is also necessary for a consistent algorithm to achieve delay model robustness when reward delays are unknown (i.e., when feedback is anonymous). Here, model robustness is measured in terms of $\epsilon$-robustness, one of the most widely used and one of the least adversarial robustness concepts in the robust statistics literature. In particular, we show that $\epsilon$-robustness cannot be achieved for a consistent (i.e., uniformly sub-polynomial regret) algorithm, however small the nonzero $\epsilon$ value is, when the Grave-Lai constant is not zero. While this is a strongly negative result, we also provide a positive result for linear rewards models (contextual linear bandits, reinforcement learning with linear MDP) that the Grave-Lai constant being zero is also sufficient for achieving bounded regret without any knowledge of delay models, i.e., the best of both the efficiency world and the delay robustness world.
IQA-EVAL: Automatic Evaluation of Human-Model Interactive Question Answering
Authors: Ruosen Li; Ruochen Li; Barry Wang; Xinya Du
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: To evaluate Large Language Models (LLMs) for question answering (QA), traditional methods typically focus on directly assessing the immediate responses generated by the models based on the given question and context. In the common use case of humans seeking AI assistant’s help in finding information, these non-interactive evaluations do not account for the dynamic nature of human-model conversations, and interaction-aware evaluations have shown that accurate models are not necessarily preferred by humans Lee et al. Recent works in human-computer interaction (HCI) have employed human evaluators to conduct interactions and evaluations, but they are often prohibitively expensive and time-consuming to scale. In this work, we introduce an automated evaluation framework IQA-EVAL to Interactive Question Answering Evaluations, more specifically, we introduce LLM-based Evaluation Agent (LEA) that can: (1) simulate human behaviors to generate interactions with IQA models; (2) automatically evaluate the generated interactions. Moreover, we propose assigning personas to LEAs to better simulate groups of real human evaluators. We show that: (1) our evaluation framework with GPT-4 (or Claude) as the backbone model achieves a high correlation with human evaluations on the IQA task; (2) assigning personas to LEA to better represent the crowd further significantly improves correlations. Finally, we use our automated metric to evaluate five recent LLMs with over 1000 questions from complex and ambiguous question answering tasks, which would cost $5k if evaluated by humans.
Microstructures and Accuracy of Graph Recall by Large Language Models
Authors: Yanbang Wang; Hejie Cui; Jon Kleinberg
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Graphs data is crucial for many applications, and much of it exists in the relations described in textual format. As a result, being able to accurately recall and encode a graph described in earlier text is a basic yet pivotal ability that LLMs need to demonstrate if they are to perform reasoning tasks that involve graph-structured information. Human performance at graph recall by has been studied by cognitive scientists for decades, and has been found to often exhibit certain structural patterns of bias that align with human handling of social relationships. To date, however, we know little about how LLMs behave in analogous graph recall tasks: do their recalled graphs also exhibit certain biased patterns, and if so, how do they compare with humans and affect other graph reasoning tasks? In this work, we perform the first systematical study of graph recall by LLMs, investigating the accuracy and biased microstructures (local structural patterns) in their recall. We find that LLMs not only underperform often in graph recall, but also tend to favor more triangles and alternating 2-paths. Moreover, we find that more advanced LLMs have a striking dependence on the domain that a real-world graph comes from --- by yielding the best recall accuracy when the graph is narrated in a language style consistent with its original domain.
Fractal Patterns May Illuminate the Success of Next-Token Prediction
Authors: Ibrahim Alabdulmohsin; Vinh Q. Tran; Mostafa Dehghani
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: We study the fractal structure of language, aiming to provide a precise formalism for quantifying properties that may have been previously suspected but not  formally shown. We establish that language is: (1) self-similar, exhibiting complexities at all levels of granularity, with no particular characteristic context length, and (2) long-range dependent (LRD), with a Hurst parameter of approximately 0.7.
Based on these findings, we argue that short-term patterns/dependencies in language, such as in paragraphs, mirror the patterns/dependencies over larger scopes, like entire documents. This may shed some light on how  next-token prediction can capture the structure of text across multiple levels of granularity, from words and clauses to broader contexts and intents. In addition, we carry out an extensive analysis across different domains and architectures, showing that fractal parameters are robust.
Finally, we demonstrate that the tiny variations  in fractal parameters seen across LLMs improve upon perplexity-based bits-per-byte (BPB) in predicting their downstream performance. We hope these findings offer a fresh perspective on language and the mechanisms underlying the success of LLMs.
A Recipe for Charge Density Prediction
Authors: Xiang Fu; Andrew Scott Rosen; Kyle Bystrom; Rui Wang; Albert Musaelian; Boris Kozinsky; Tess Smidt; Tommi Jaakkola
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: In density functional theory, charge density is the core attribute of atomic systems from which all chemical properties can be derived. Machine learning methods are promising in significantly accelerating charge density prediction, yet existing approaches either lack accuracy or scalability. We propose a recipe that can achieve both. In particular, we identify three key ingredients: (1) representing the charge density with atomic and virtual orbitals (spherical fields centered at atom/virtual coordinates); (2) using expressive and learnable orbital basis sets (basis function for the spherical fields); and (3) using high-capacity equivariant neural network architecture. Our method achieves state-of-the-art accuracy while being more than an order of magnitude faster than existing methods. Furthermore, our method enables flexible efficiency-accuracy trade-offs by adjusting the model/basis sizes.
Robust Reinforcement Learning from Corrupted Human Feedback
Authors: Alexander Bukharin; Ilgee Hong; Haoming Jiang; Zichong Li; Qingru Zhang; Zixuan Zhang; Tuo Zhao
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Reinforcement learning from human feedback (RLHF) provides a principled framework for aligning AI systems with human preference data. For various reasons, e.g., personal bias, context ambiguity, lack of training, etc, human annotators may give incorrect or inconsistent preference labels.  To tackle this challenge, we propose a robust RLHF approach -- $R^3M$, which models the potentially corrupted preference label as sparse outliers. Accordingly, we formulate the robust reward learning as an $\ell_1$-regularized maximum likelihood estimation problem. Computationally, we develop an efficient alternating optimization algorithm, which only incurs negligible computational overhead compared with the standard RLHF approach. Theoretically, we prove that under proper regularity conditions, $R^3M$ can consistently learn the underlying reward and identify outliers, provided that the number of outlier labels scales sublinearly with the preference sample size. Furthermore, we remark that $R^3M$ is versatile and can be extended to various preference optimization methods, including direct preference optimization (DPO). Our experiments on robotic control and natural language generation with large language models (LLMs) show that $R^3M$ improves robustness of the reward  against several types of perturbations to the preference data.
No Filter: Cultural and Socioeconomic Diversity in Contrastive Vision-Language Models
Authors: Angéline Pouget; Lucas Beyer; Emanuele Bugliarello; Xiao Wang; Andreas Peter Steiner; Xiaohua Zhai; Ibrahim Alabdulmohsin
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: We study cultural and socioeconomic diversity in contrastive vision-language models (VLMs). Using a broad range of benchmark datasets and evaluation metrics, we bring to attention several important findings. First, the common filtering of training data to English image-text pairs disadvantages communities of lower socioeconomic status and negatively impacts cultural understanding. Notably, this performance gap is not captured by - and even at odds with - the currently popular evaluation metrics derived from the Western-centric ImageNet and COCO datasets. Second, pretraining with global, unfiltered data before fine-tuning on English content can improve cultural understanding without sacrificing performance on said popular benchmarks. Third, we introduce the task of geo-localization as a novel evaluation metric to assess cultural diversity in VLMs. Our work underscores the value of using diverse data to create more inclusive multimodal systems and lays the groundwork for developing VLMs that better represent global perspectives.
Iteration Head: A Mechanistic Study of Chain-of-Thought
Authors: Vivien Cabannes; Charles Arnal; Wassim Bouaziz; Xingyu Alice Yang; Francois Charton; Julia Kempe
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Chain-of-Thought (CoT) reasoning is known to improve Large Language Models both empirically and in terms of theoretical approximation power.
However, our understanding of the inner workings and conditions of apparition of CoT capabilities remains limited.
This paper helps fill this gap by demonstrating how CoT reasoning emerges in transformers in a controlled and interpretable setting.
In particular, we observe the appearance of a specialized attention mechanism dedicated to iterative reasoning, which we coined "iteration heads".
We track both the emergence and the precise working of these iteration heads down to the attention level, and measure the transferability of the CoT skills to which they give rise between tasks.
Graph Diffusion Policy Optimization
Authors: Yijing Liu; Chao Du; Tianyu Pang; Chongxuan Li; Min Lin; Wei Chen
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Recent research has made significant progress in optimizing diffusion models for downstream objectives, which is an important pursuit in fields such as graph generation for drug design. However, directly applying these models to graph presents challenges, resulting in suboptimal performance. This paper introduces graph diffusion policy optimization (GDPO), a novel approach to optimize graph diffusion models for arbitrary (e.g., non-differentiable) objectives using reinforcement learning. GDPO is based on an eager policy gradient tailored for graph diffusion models, developed through meticulous analysis and promising improved performance. Experimental results show that GDPO achieves state-of-the-art performance in various graph generation tasks with complex and diverse objectives. Code is available at https://github.com/sail-sg/GDPO.
Improved Few-Shot Jailbreaking Can Circumvent Aligned Language Models and Their Defenses
Authors: Xiaosen Zheng; Tianyu Pang; Chao Du; Qian Liu; Jing Jiang; Min Lin
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Recently, Anil et al. (2024) show that many-shot (up to hundreds of) demonstrations can jailbreak state-of-the-art LLMs by exploiting their long-context capability. Nevertheless, is it possible to use few-shot demonstrations to efficiently jailbreak LLMs within limited context sizes? While the vanilla few-shot jailbreaking may be inefficient, we propose improved techniques such as injecting special system tokens like 
 and employing demo-level random search from a collected demo pool. These simple techniques result in surprisingly effective jailbreaking against aligned LLMs (even with advanced defenses). For example, our method achieves >80% (mostly >95%) ASRs on Llama-2-7B and Llama-3-8B without multiple restarts, even if the models are enhanced by strong defenses such as perplexity detection and/or SmoothLLM, which is challenging for suffix-based jailbreaking. In addition, we conduct comprehensive and elaborate (e.g., making sure to use correct system prompts) evaluations against other aligned LLMs and advanced defenses, where our method consistently achieves nearly 100% ASRs. Our code is available at https://github.com/sail-sg/I-FSJ.
3D Gaussian Splatting as Markov Chain Monte Carlo
Authors: Shakiba Kheradmand; Daniel Rebain; Gopal Sharma; Weiwei Sun; Yang-Che Tseng; Hossam Isack; Abhishek Kar; Andrea Tagliasacchi; Kwang Moo Yi
Venue: NeurIPS 2024 (NeurIPS 2024 spotlight)

Abstract: While 3D Gaussian Splatting has recently become popular for neural rendering, current methods rely on carefully engineered cloning and splitting strategies for placing Gaussians, which does not always generalize and may lead to poor-quality renderings. For many real-world scenes this leads to their heavy dependence on good initializations. In this work, we rethink the set of 3D Gaussians as a random sample drawn from an underlying probability distribution describing the physical representation of the scene—in other words, Markov Chain Monte Carlo (MCMC) samples. Under this view, we show that the 3D Gaussian updates can be converted as Stochastic Gradient Langevin Dynamics (SGLD) update by simply introducing noise. We then rewrite the densification and pruning strategies in 3D Gaussian Splatting as simply a deterministic state transition of MCMC samples, removing these heuristics from the framework. To do so, we revise the ‘cloning’ of Gaussians into a relocalization scheme that approximately preserves sample probability. To encourage efficient use of Gaussians, we introduce an L1-regularizer on the Gaussians. On various standard evaluation scenes, we show that our method provides improved rendering quality, easy control over the number of Gaussians, and robustness to initialization. The project website is available at https://3dgs-mcmc.github.io/.