mtybilly/Instruct2DS huggingface dataset:
Constrained Sampling with Primal-Dual Langevin Monte Carlo
Authors: Mohammad Reza Karimi, Anna Korba Luiz F. O. Chamon
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: This work considers the problem of sampling from a probability distribution known up to a normalization constant while satisfying a set of statistical constraints specified by the expected values of general nonlinear functions. This problem finds applications in, e.g., Bayesian inference, where it can constrain moments to evaluate counterfactual scenarios or enforce desiderata such as prediction fairness. Methods developed to handle support constraints, such as those based on mirror maps, barriers, and penalties, are not suited for this task. This work therefore relies on gradient descent-ascent dynamics in Wasserstein space to put forward a discrete-time primal-dual Langevin Monte Carlo algorithm (PD-LMC) that simultaneously constrains the target distribution and samples from it. We analyze the convergence of PD-LMC under standard assumptions on the target distribution and constraints, namely (strong) convexity and log-Sobolev inequalities. To do so, we bring classical optimization arguments for saddle-point algorithms to the geometry of Wasserstein space. We illustrate the relevance and effectiveness of PD-LMC in several applications.
Scalable Neural Network Verification with Branch-and-bound Inferred Cutting Planes
Authors: Christopher Brix, Grani A Hanasusanto, Huan Zhang Duo Zhou
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Recently, cutting-plane methods such as GCP-CROWN have been explored to enhance neural network verifiers and made significant advancements. However, GCP-CROWN currently relies on ${\it generic}$ cutting planes ("cuts") generated from external mixed integer programming (MIP) solvers. Due to the poor scalability of MIP solvers, large neural networks cannot benefit from these cutting planes. In this paper, we exploit the structure of the neural network verification problem to generate efficient and scalable cutting planes ${\it specific}$ to this problem setting. We propose a novel approach, Branch-and-bound Inferred Cuts with COnstraint Strengthening (BICCOS), that leverages the logical relationships of neurons within verified subproblems in the branch-and-bound search tree, and we introduce cuts that preclude these relationships in other subproblems. We develop a mechanism that assigns influence scores to neurons in each path to allow the strengthening of these cuts. Furthermore, we design a multi-tree search technique to identify more cuts, effectively narrowing the search space and accelerating the BaB algorithm. Our results demonstrate that BICCOS can generate hundreds of useful cuts during the branch-and-bound process and consistently increase the number of verifiable instances compared to other state-of-the-art neural network verifiers on a wide range of benchmarks, including large networks that previous cutting plane methods could not scale to.
MoLE: Enhancing Human-centric Text-to-image Diffusion via Mixture of  Low-rank Experts
Authors: Yixiong Chen, Mingyu Ding, Ping Luo, Leye Wang, Jingdong Wang Jie Zhu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Text-to-image diffusion has attracted vast attention due to its impressive image-generation capabilities. However, when it comes to human-centric text-to-image generation, particularly in the context of faces and hands, the results often fall short of naturalness due to insufficient training priors. We alleviate the issue in this work from two perspectives. 1) From the data aspect, we carefully collect a human-centric dataset comprising over one million high-quality human-in-the-scene images and two specific sets of close-up images of faces and hands. These datasets collectively provide a rich prior knowledge base to enhance the human-centric image generation capabilities of the diffusion model. 2) On the methodological front, we propose a simple yet effective method called Mixture of Low-rank Experts (MoLE) by considering low-rank modules trained on close-up hand and face images respectively as experts. This concept draws inspiration from our observation of low-rank refinement, where a low-rank module trained by a customized close-up dataset has the potential to enhance the corresponding image part when applied at an appropriate scale. To validate the superiority of MoLE in the context of human-centric image generation compared to state-of-the-art, we construct two benchmarks and perform evaluations with diverse metrics and human studies. Datasets, model, and code are released at https://sites.google.com/view/mole4diffuser/.
DF40: Toward Next-Generation Deepfake Detection
Authors: Taiping Yao, Shen Chen, Yandan Zhao, Xinghe Fu, Junwei Zhu, Donghao Luo, Chengjie Wang, Shouhong Ding, Yunsheng Wu, Li Yuan Zhiyuan Yan
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: We propose a new comprehensive benchmark to revolutionize the current deepfake detection field to the next generation. Predominantly, existing works identify top-notch detection algorithms and models by adhering to the common practice: training detectors on one specific dataset (e.g., FF++) and testing them on other prevalent deepfake datasets. This protocol is often regarded as a "golden compass" for navigating SoTA detectors. But can these stand-out "winners" be truly applied to tackle the myriad of realistic and diverse deepfakes lurking in the real world? If not, what underlying factors contribute to this gap? In this work, we found the dataset (both train and test) can be the "primary culprit" due to the following: (1) forgery diversity: Deepfake techniques are commonly referred to as both face forgery (face-swapping and face-reenactment) and entire image synthesis (AIGC, especially face). Most existing datasets only contain partial types of them, with limited forgery methods implemented (e.g., 2 swapping and 2 reenactment methods in FF++); (2) forgery realism: The dominated training dataset, FF++, contains out-of-date forgery techniques from the past four years. "Honing skills" on these forgeries makes it difficult to guarantee effective detection generalization toward nowadays' SoTA deepfakes; (3) evaluation protocol: Most detection works perform evaluations on one type, e.g., face-swapping types only, which hinders the development of universal deepfake detectors.To address this dilemma, we construct a highly diverse and large-scale deepfake detection dataset called DF40,  which comprises 40 distinct deepfake techniques (10 times larger than FF++). We then conduct comprehensive evaluations using 4 standard evaluation protocols and 8 representative detection methods, resulting in over 2,000 evaluations. Through these evaluations, we provide an extensive analysis from various perspectives, leading to 7 new insightful findings contributing to the field. We also open up 4 valuable yet previously underexplored research questions to inspire future works. We release our dataset, code, and pre-trained weights at https://github.com/YZY-stack/DF40.
Hamiltonian Monte Carlo Inference of Marginalized Linear Mixed-Effects Models
Authors: Justin Domke, Daniel Sheldon Jinlin Lai
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Bayesian reasoning in linear mixed-effects models (LMMs) is challenging and often requires advanced sampling techniques like Markov chain Monte Carlo (MCMC).A common approach is to write the model in a probabilistic programming language and then sample via Hamiltonian Monte Carlo (HMC).However, there are many ways a user can transform a model that make inference more or less efficient.In particular, marginalizing some variables can greatly improve inference but is difficult for users to do manually.We develop an algorithm to easily marginalize random effects in LMMs.A naive approach introduces cubic time operations within an inference algorithm like HMC, but we reduce the running time to linear using fast linear algebra techniques.We show that marginalization is always beneficial when applicable and highlight improvements in various models, especially ones from cognitive sciences.
C-GAIL: Stabilizing Generative Adversarial Imitation Learning with Control Theory
Authors: Tim Pearce, Huayu Chen, Jianfei Chen, Jun Zhu Tianjiao Luo
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Generative Adversarial Imitation Learning (GAIL) provides a promising approach to training a generative policy to imitate a demonstrator. It uses on-policy Reinforcement Learning (RL) to optimize a reward signal derived from an adversarial discriminator. However, optimizing GAIL is difficult in practise, with the training loss oscillating during training, slowing convergence. This optimization instability can prevent GAIL from finding a good policy, harming its final performance. In this paper, we study GAIL’s optimization from a control-theoretic perspective. We show that GAIL cannot converge to the desired equilibrium. In response, we analyze the training dynamics of GAIL in function space and design a novel controller that not only pushes GAIL to the desired equilibrium but also achieves asymptotic stability in a simplified “one-step” setting. Going from theory to practice, we propose Controlled-GAIL (C-GAIL), which adds a differentiable regularization term on the GAIL objective to stabilize training. Empirically, the C-GAIL regularizer improves the training of various existing GAIL methods, including the popular GAIL-DAC, by speeding up the convergence, reducing the range of oscillation, and matching the expert distribution more closely.
VideoTetris: Towards Compositional Text-to-Video Generation
Authors: Ling Yang, Haotian Yang, Yuan Gao, Yufan Deng, Jingmin Chen, Xintao Wang, Zhaochen Yu, Xin Tao, Pengfei Wan, Di Zhang, Bin Cui Ye Tian
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Diffusion models have demonstrated great success in text-to-video (T2V) generation. However, existing methods may face challenges when handling complex (long) video generation scenarios that involve multiple objects or dynamic changes in object numbers. To address these limitations, we propose VideoTetris, a novel framework that enables compositional T2V generation. Specifically, we propose spatio-temporal compositional diffusion to precisely follow complex textual semantics by manipulating and composing the attention maps of denoising networks spatially and temporally. Moreover, we propose a new dynamic-aware data processing pipeline and a consistency regularization method to enhance the consistency of auto-regressive video generation. Extensive experiments demonstrate that our VideoTetris achieves impressive qualitative and quantitative results in compositional T2V generation. Code is available at: https://github.com/YangLing0818/VideoTetris
Kermut: Composite kernel regression for protein variant effects
Authors: Mads Herbert Kerrn, Lars Olsen, Jesper Salomon, Wouter Boomsma Peter Mørch Groth
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Reliable prediction of protein variant effects is crucial for both protein optimization and for advancing biological understanding. For practical use in protein engineering, it is important that we can also provide reliable uncertainty estimates for our predictions, and while prediction accuracy has seen much progress in recent years, uncertainty metrics are rarely reported. We here provide a Gaussian process regression model, Kermut, with a novel composite kernel for modeling mutation similarity, which obtains state-of-the-art performance for supervised protein variant effect prediction while also offering estimates of uncertainty through its posterior. An analysis of the quality of the uncertainty estimates demonstrates that our model provides meaningful levels of overall calibration, but that instance-specific uncertainty calibration remains more challenging.
Self-Taught Recognizer: Toward Unsupervised Adaptation for Speech Foundation Models
Authors: Chen Chen, Chao-Han Huck Yang, Chengwei Qin, Pin-Yu Chen, Eng Siong Chng, Chao Zhang Yuchen Hu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We propose an unsupervised adaptation framework, Self-TAught Recognizer (STAR), which leverages unlabeled data to enhance the robustness of automatic speech recognition (ASR) systems in diverse target domains, such as noise and accents. STAR is developed for prevalent speech foundation models based on Transformer-related architecture with auto-regressive decoding (e.g., Whisper, Canary). Specifically, we propose a novel indicator that empirically integrates step-wise information during decoding to assess the token-level quality of pseudo labels without ground truth, thereby guiding model updates for effective unsupervised adaptation. Experimental results show that STAR achieves an average of 13.5% relative reduction in word error rate across 14 target domains, and it sometimes even approaches the upper-bound performance of supervised adaptation. Surprisingly, we also observe that STAR prevents the adapted model from the common catastrophic forgetting problem without recalling source-domain data. Furthermore, STAR exhibits high data efficiency that only requires less than one-hour unlabeled data, and seamless generality to alternative large speech models and speech translation tasks. Our code aims to open source to the research communities.
HOPE: Shape Matching Via Aligning Different K-hop Neighbourhoods
Authors: Huamin Qu Barakeel Fanseu Kamhoua
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Accurate and smooth shape matching is very hard to achieve. This is because for accuracy, one needs unique descriptors (signatures) on shapes that distinguish different vertices on a mesh accurately while at the same time being invariant to deformations. However, most existing unique shape descriptors are generally not smooth on the shape and are not noise-robust thus leading to non-smooth matches. On the other hand, for smoothness, one needs descriptors that are smooth and continuous on the shape. However, existing smooth descriptors are generally not unique and as such lose accuracy as they match neighborhoods (for smoothness) rather than exact vertices (for accuracy). In this work, we propose to use different k-hop neighborhoods of vertices as pairwise descriptors for shape matching. We use these descriptors in conjunction with local map distortion (LMD) to refine an initialized map for shape matching. We validate the effectiveness of our pipeline on benchmark datasets such as SCAPE, TOSCA, TOPKIDS, and others.
SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning
Authors: Zijing Liu, Yu Wang, Bin Feng, Yu Li Jiying Zhang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Molecular representation learning has shown great success in advancing AI-based drug discovery. A key insight of many recent works is that the 3D geometric structure of molecules provides essential information about their physicochemical properties. Recently, denoising diffusion probabilistic models have achieved impressive performance in molecular 3D conformation generation.  However, most existing molecular diffusion models treat each atom as an independent entity, overlooking the dependency among atoms within the substructures. This paper introduces a novel approach that enhances molecular representation learning by incorporating substructural information in the diffusion model framework. We propose a novel diffusion model termed SubgDiff for involving the molecular subgraph information in diffusion. Specifically, SubgDiff adopts three vital techniques: i) subgraph prediction, ii) expectation state, and iii) k-step same subgraph diffusion, to enhance the perception of molecular substructure in the denoising network. Experiments on extensive downstream tasks, especially the molecular force predictions, demonstrate the superior performance of our approach.
Non-parametric classification via expand-and-sparsify representation
Authors: Kaushik Sinha
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In *expand-and-sparsify* (EaS) representation, a data point in $\mathcal{S}^{d-1}$ is first randomly mapped to higher dimension $\mathbb{R}^m$, where $m>d$, followed by a sparsification operation where the informative $k \ll m$ of the $m$ coordinates are set to one and the rest are set to zero. We propose two algorithms for non-parametric classification using such EaS representation. For our first algorithm, we use *winners-take-all* operation for the sparsification step and show that the proposed classifier admits the form of a locally weighted average classifier and establish its consistency via Stone's Theorem. Further, assuming that the conditional probability function $P(y=1|x)=\eta(x)$ is H\"{o}lder continuous and for optimal choice of $m$, we show that the convergence rate of this classifier is minimax-optimal. For our second algorithm, we use *empirical $k$-thresholding* operation for the sparsification step, and under the assumption that data lie on a low dimensional manifold of dimension $d_0\ll d$, we show that the convergence rate of this classifier depends only on $d_0$ and is again minimax-optimal. Empirical evaluations performed on real-world datasets corroborate our theoretical results.
Adversarially Robust Decision Transformer
Authors: Afonso Marques, Parameswaran Kamalaruban, Ilija Bogunovic Xiaohang Tang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Decision Transformer (DT), as one of the representative Reinforcement Learning via Supervised Learning (RvS) methods, has achieved strong performance in offline learning tasks by leveraging the powerful Transformer architecture for sequential decision-making. However, in adversarial environments, these methods can be non-robust, since the return is dependent on the strategies of both the decision-maker and adversary. Training a probabilistic model conditioned on observed return to predict action can fail to generalize, as the trajectories that achieve a return in the dataset might have done so due to a suboptimal behavior adversary. To address this, we propose a worst-case-aware RvS algorithm, the Adversarially Robust Decision Transformer (ARDT), which learns and conditions the policy on in-sample minimax returns-to-go. ARDT aligns the target return with the worst-case return learned through minimax expectile regression, thereby enhancing robustness against powerful test-time adversaries. In experiments conducted on sequential games with full data coverage, ARDT can generate a maximin (Nash Equilibrium) strategy, the solution with the largest adversarial robustness. In large-scale sequential games and continuous adversarial RL environments with partial data coverage, ARDT demonstrates significantly superior robustness to powerful test-time adversaries and attains higher worst-case returns compared to contemporary DT methods.
Protecting Your LLMs with Information Bottleneck
Authors: Zefan Wang, Linjie Xu, Jinyu Wang, Lei Song, Tianchun Wang, Chunlin Chen, Wei Cheng, Jiang Bian Zichuan Liu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The advent of large language models (LLMs) has revolutionized the field of natural language processing, yet they might be attacked to produce harmful content.Despite efforts to ethically align LLMs, these are often fragile and can be circumvented by jailbreaking attacks through optimized or manual adversarial prompts.To address this, we introduce the Information Bottleneck Protector (IBProtector), a defense mechanism grounded in the information bottleneck principle, and we modify the objective to avoid trivial solutions.The IBProtector selectively compresses and perturbs prompts, facilitated by a lightweight and trainable extractor, preserving only essential information for the target LLMs to respond with the expected answer.Moreover, we further consider a situation where the gradient is not visible to be compatible with any LLM.Our empirical evaluations show that IBProtector outperforms current defense methods in mitigating jailbreak attempts, without overly affecting response quality or inference speed. Its effectiveness and adaptability across various attack methods and target LLMs underscore the potential of IBProtector as a novel, transferable defense that bolsters the security of LLMs without requiring modifications to the underlying models.
ActAnywhere: Subject-Aware Video Background Generation
Authors: Zhan Xu, Chun-Hao Paul Huang, Krishna Kumar Singh, Yang Zhou, Leonidas J. Guibas, Jimei Yang Boxiao Pan
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We study a novel problem to automatically generate video background that tailors to foreground subject motion. It is an important problem for the movie industry and visual effects community, which traditionally requires tedious manual efforts to solve. To this end, we propose ActAnywhere, a video diffusion model that takes as input a sequence of foreground subject segmentation and an image of a novel background and generates a video of the subject interacting in this background. We train our model on a large-scale dataset of 2.4M videos of human-scene interactions. Through extensive evaluation, we show that our model produces videos with realistic foreground-background interaction while strictly following the guidance of the condition image. Our model generalizes to diverse scenarios including non-human subjects, gaming and animation clips, as well as videos with multiple moving subjects. Both quantitative and qualitative comparisons demonstrate that our model significantly outperforms existing methods, which fail to accomplish the studied task. Please visit our project webpage at https://actanywhere.github.io.
Time-Reversal Provides Unsupervised Feedback to LLMs
Authors: Rahul Madhavan, Sravanti Addepalli, Arun Suggala, Karthikeyan Shanmugam, Prateek Jain Varun Yerram
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Large Language Models (LLMs) are typically trained to predict in the forward direction of time. However, recent works have shown that prompting these models to look back and critique their own generations can produce useful feedback. Motivated by this, we explore the question of whether LLMs can be empowered to think (predict and score) backwards to provide unsupervised feedback that complements forward LLMs. Towards this, we introduce Time Reversed Language Models (TRLMs), which can score and generate queries when conditioned on responses, effectively functioning in the reverse direction of time. Further, to effectively infer in the response to query direction, we pre-train and fine-tune a language model (TRLM-Ba) in the reverse token order from scratch. We show empirically (and theoretically in a stylized setting) that time-reversed models can indeed complement forward model predictions when used to score the query given response for re-ranking multiple forward generations. We obtain up to 5\% improvement on the widely used AlpacaEval Leaderboard over the competent baseline of best-of-N re-ranking using self log-perplexity scores. We further show that TRLM scoring outperforms conventional forward scoring of response given query, resulting in significant gains in applications such as citation generation and passage retrieval. We next leverage the generative ability of TRLM to augment or provide unsupervised feedback to input safety filters of LLMs, demonstrating a drastic reduction in false negative rate with negligible impact on false positive rates against several attacks published on the popular JailbreakBench leaderboard.
UQE: A Query Engine for Unstructured Databases
Authors: Bethany Yixin Wang, Xingchen Wan, Bo Dai, Sherry Yang, Azade Nova, Pengcheng Yin, Phitchaya Mangpo Phothilimthana, Charles Sutton, Dale Schuurmans Hanjun Dai
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Analytics on structured data is a mature field with many successful methods.However, most real world data exists in unstructured form, such as images and conversations.We investigate the potential of Large Language Models (LLMs) to enable unstructured data analytics.In particular, we propose a new Universal Query Engine (UQE) that directly interrogates and draws insights from unstructured data collections.This engine accepts queries in a Universal Query Language (UQL), a dialect of SQL that provides full natural language flexibility in specifying conditions and operators.The new engine leverages the ability of LLMs to conduct analysis of unstructured data, while also allowing us to exploit advances in sampling and optimization techniques to achieve efficient and accurate query execution.In addition, we borrow techniques from classical compiler theory to better orchestrate the workflow between sampling methods and foundation model calls.We demonstrate the efficiency of UQE on data analytics across different modalities, including images, dialogs and reviews, across a range of useful query types, including conditional aggregation, semantic retrieval and abstraction aggregation.
Tactile DreamFusion: Exploiting Tactile Sensing for 3D Generation
Authors: Kangle Deng, Gengshan Yang, Wenzhen Yuan, Jun-Yan Zhu Ruihan Gao
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: 3D generation methods have shown visually compelling results powered by diffusion image priors. However, they often fail to produce realistic geometric details, resulting in overly smooth surfaces or geometric details inaccurately baked in albedo maps. To address this, we introduce a new method that incorporates touch as an additional modality to improve the geometric details of generated 3D assets. We design a lightweight 3D texture field to synthesize visual and tactile textures, guided by 2D diffusion model priors on both visual and tactile domains. We condition the visual texture generation on high-resolution tactile normals and guide the patch-based tactile texture refinement with a customized TextureDreambooth. We further present a multi-part generation pipeline that enables us to synthesize different textures across various regions. To our knowledge, we are the first to leverage high-resolution tactile sensing to enhance geometric details for 3D generation tasks. We evaluate our method in both text-to-3D and image-to-3D settings. Our experiments demonstrate that our method provides customized and realistic fine geometric textures while maintaining accurate alignment between two modalities of vision and touch.
Hints-In-Browser: Benchmarking Language Models for Programming Feedback Generation
Authors: Alkis Gotovos, Adish Singla Nachiket Kotalwar
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Generative AI and large language models hold great promise in enhancing programming education by generating individualized feedback and hints for learners. Recent works have primarily focused on improving the quality of generated feedback to achieve human tutors' quality. While quality is an important performance criterion, it is not the only criterion to optimize for real-world educational deployments. In this paper, we benchmark language models for programming feedback generation across several performance criteria, including quality, cost, time, and data privacy. The key idea is to leverage recent advances in the new paradigm of in-browser inference that allow running these models directly in the browser, thereby providing direct benefits across cost and data privacy. To boost the feedback quality of small models compatible with in-browser inference engines, we develop a fine-tuning pipeline based on GPT-4 generated synthetic data. We showcase the efficacy of fine-tuned Llama3-8B and Phi3-3.8B 4-bit quantized models using WebLLM's in-browser inference engine on three different Python programming datasets. We will release the full implementation along with a web app and datasets to facilitate further research on in-browser language models.
Model Fusion through Bayesian Optimization in Language Model Fine-Tuning
Authors: Hyungi Lee, Jungtaek Kim, Juho Lee Chaeyun Jang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Fine-tuning pre-trained models for downstream tasks is a widely adopted technique known for its adaptability and reliability across various domains. Despite its conceptual simplicity, fine-tuning entails several troublesome engineering choices, such as selecting hyperparameters and determining checkpoints from an optimization trajectory. To tackle the difficulty of choosing the best model, one effective solution is model fusion, which combines multiple models in a parameter space. However, we observe a large discrepancy between loss and metric landscapes during the fine-tuning of pre-trained language models. Building on this observation, we introduce a novel model fusion technique that optimizes both the desired metric and loss through multi-objective Bayesian optimization. In addition, to effectively select hyperparameters, we establish a two-stage procedure by integrating Bayesian optimization processes into our framework. Experiments across various downstream tasks show considerable performance improvements using our Bayesian optimization-guided method.
Mind the Graph When Balancing Data for Fairness or Robustness
Authors: Alexis Bellot, Amal Rannen-Triki, Alan Malek, Isabela Albuquerque, Arthur Gretton, Alexander D'Amour, Silvia Chiappa Jessica Schrouff
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Failures of fairness or robustness in machine learning predictive settings can be due to undesired dependencies between covariates, outcomes and auxiliary factors of variation. A common strategy to mitigate these failures is data balancing, which attempts to remove those undesired dependencies. In this work, we define conditions on the training distribution for data balancing to lead to fair or robust models. Our results display that in many cases, the balanced distribution does not correspond to selectively removing the undesired dependencies in a causal graph of the task, leading to multiple failure modes and even interference with other mitigation techniques such as regularization. Overall, our results highlight the importance of taking the causal graph into account before performing data balancing.
RAGraph: A General Retrieval-Augmented Graph Learning Framework
Authors: Rihong Qiu, Yongxin Xu, Wentao Zhang, Yichen Zhu, Ruizhe Zhang, Yuchen Fang, Xu Chu, Junfeng Zhao, Yasha Wang Xinke Jiang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Graph Neural Networks (GNNs) have become essential in interpreting relational data across various domains, yet, they often struggle to generalize to unseen graph data that differs markedly from training instances. In this paper, we introduce a novel framework called General Retrieval-Augmented Graph Learning (RAGraph), which brings external graph data into the general graph foundation model to improve model generalization on unseen scenarios. On the top of our framework is a toy graph vector library that we established, which captures key attributes, such as features and task-specific label information. During inference, the RAGraph adeptly retrieves similar toy graphs based on key similarities in downstream tasks, integrating the retrieved data to enrich the learning context via the message-passing prompting mechanism. Our extensive experimental evaluations demonstrate that RAGraph significantly outperforms state-of-the-art graph learning methods in multiple tasks such as node classification, link prediction, and graph classification across both dynamic and static datasets. Furthermore, extensive testing confirms that RAGraph consistently maintains high performance without the need for task-specific fine-tuning, highlighting its adaptability, robustness, and broad applicability.
On Giant's Shoulders: Effortless Weak to Strong by Dynamic Logits Fusion
Authors: Zhenyi Lu, Wei Wei, Jie Tian, Xiaoye Qu, Dangyang Chen, Yu Cheng Chenghao Fan
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Efficient fine-tuning of large language models for task-specific applications is imperative, yet the vast number of parameters in these models makes their training increasingly challenging.Despite numerous proposals for effective methods, a substantial memory overhead remains for gradient computations during updates. \thm{Can we fine-tune a series of task-specific small models and transfer their knowledge directly to a much larger model without additional training?} In this paper, we explore weak-to-strong specialization using logit arithmetic, facilitating a direct answer to this question.Existing weak-to-strong methods often employ a static knowledge transfer ratio and a single small model for transferring complex knowledge, which leads to suboptimal performance. To surmount these limitations,we propose a dynamic logit fusion approach that works with a series of task-specific small models, each specialized in a different task. This method adaptively allocates weights among these models at each decoding step,learning the weights through Kullback-Leibler divergence constrained optimization problems. We conduct extensive experiments across various benchmarks in both single-task and multi-task settings, achieving leading results.By transferring expertise from the 7B model to the 13B model, our method closes the performance gap by 96.4\% in single-task scenarios and by 86.3\% in multi-task scenarios compared to full fine-tuning of the 13B model. Notably, we achieve surpassing performance on unseen tasks. Moreover, we further demonstrate that our method can effortlessly integrate in-context learning for single tasks and task arithmetic for multi-task scenarios.
Measuring Dejavu Memorization Efficiently
Authors: Bargav Jayaraman, Florian Bordes, Chuan Guo, Kamalika Chaudhuri Narine Kokhlikyan
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Recent research has shown that representation learning models may accidentally memorize their training data. For example, the déjà vu method shows that for certain representation learning models and training images, it is sometimes possible to correctly predict the foreground label given only the representation of he background – better than through dataset-level correlations. However, their measurement method requires training two models – one to estimate dataset-level correlations and the other to estimate memorization. This multiple model setup becomes infeasible for large open-source models. In this work, we propose alter native simple methods to estimate dataset-level correlations, and show that these can be used to approximate an off-the-shelf model’s memorization ability without any retraining. This enables, for the first time, the measurement of memorization in pre-trained open-source image representation and vision-language models. Our results show that different ways of measuring memorization yield very similar aggregate results. We also find that open-source models typically have lower aggregate memorization than similar models trained on a subset of the data. The code is available both for vision (https://github.com/facebookresearch/DejaVuOSS) and vision language (https://github.com/facebookresearch/VLMDejaVu) models.
Weight for Robustness: A Comprehensive Approach towards Optimal Fault-Tolerant Asynchronous ML
Authors: Kfir Y. Levy Tehila Dahan
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We address the challenges of Byzantine-robust training in asynchronous distributed machine learning systems, aiming to enhance efficiency amid massive parallelization and heterogeneous compute resources. Asynchronous systems, marked by independently operating workers and intermittent updates, uniquely struggle with maintaining integrity against Byzantine failures, which encompass malicious or erroneous actions that disrupt learning. The inherent delays in such settings not only introduce additional bias to the system but also obscure the disruptions caused by Byzantine faults. To tackle these issues, we adapt the Byzantine framework to asynchronous dynamics by introducing a novel weighted robust aggregation framework. This allows for the extension of robust aggregators and a recent meta-aggregator to their weighted versions, mitigating the effects of delayed updates. By further incorporating a recent variance-reduction technique, we achieve an optimal convergence rate for the first time in an asynchronous Byzantine environment. Our methodology is rigorously validated through empirical and theoretical analysis, demonstrating its effectiveness in enhancing fault tolerance and optimizing performance in asynchronous ML systems.
Re-assembling the past: The RePAIR dataset and benchmark for real world 2D and 3D puzzle solving
Authors: Luca Palmieri, Marina Khoroshiltseva, Adeela Islam, Gur Elkin, Ofir Itzhak Shahar, Gianluca Scarpellini, Stefano Fiorini, Yaniv Ohayon, Nadav Alali, Sinem Aslan, Pietro Morerio, Sebastiano Vascon, Elena Gravina, Maria Cristina Napolitano, Giuseppe Scarpati, Gabriel Zuchtriegel, Alexandra Spühler, Michel E. Fuchs, Stuart James, Ohad Ben-Shahar, Marcello Pelillo, Alessio Del Bue Theodore Tsesmelis
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: This paper proposes the RePAIR dataset that represents a challenging benchmark to test modern computational and data driven methods for puzzle-solving and reassembly tasks. Our dataset has unique properties that are uncommon to current benchmarks for 2D and 3D puzzle solving. The fragments and fractures are realistic, caused by a collapse of a fresco during a World War II bombing at the Pompeii archaeological park. The fragments are also eroded and have missing pieces with irregular shapes and different dimensions, challenging further the reassembly algorithms. The dataset is multi-modal providing  high resolution images with characteristic pictorial elements, detailed 3D scans of the fragments and meta-data annotated by the archaeologists. Ground truth has been generated through several years of unceasing fieldwork, including the excavation and cleaning of each fragment, followed by manual puzzle solving by archaeologists of a subset of approx. 1000 pieces among the 16000 available. After digitizing all the fragments in 3D, a benchmark was prepared to challenge current reassembly and puzzle-solving methods that often solve more simplistic synthetic scenarios. The tested baselines show that there clearly exists a gap to fill in solving this computationally complex problem.
Heavy-Tailed Class Imbalance and Why Adam Outperforms Gradient Descent on Language Models
Authors: Alan Milligan, Robin Yadav, Mark Schmidt, Alberto Bietti Frederik Kunstner
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Adam has been shown to outperform gradient descent on large language models by a larger margin than on other tasks, but it is unclear why. We show that a key factor in this performance gap is the heavy-tailed class imbalance found in language tasks. When trained with gradient descent, the loss of infrequent words decreases more slowly than the loss of frequent ones. This leads to a slow decrease on the average loss as most samples come from infrequent words. On the other hand, Adam and sign-based methods are less sensitive to this problem. To establish that this behavior is caused by class imbalance, we show empirically that it can be reproduced across architectures and data types, on language transformers, vision CNNs, and linear models. On a linear model with cross-entropy loss, we show that class imbalance leads to imbalanced, correlated gradients and Hessians that have been hypothesized to benefit Adam. We also prove that, in continuous time, gradient descent converges slowly on low-frequency classes while sign descent does not.
Using Time-Aware Graph Neural Networks to Predict Temporal Centralities in Dynamic Graphs
Authors: Ingo Scholtes Franziska Heeg
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Node centralities play a pivotal role in network science, social network analysis, and recommender systems.In temporal data, static path-based centralities like closeness or betweenness can give misleading results about the true importance of nodes in a temporal graph. To address this issue, temporal generalizations of betweenness and closeness have been defined that are based on the shortest time-respecting paths between pairs of nodes. However, a major issue of those generalizations is that the calculation of such paths is computationally expensive.Addressing this issue, we study the application of De Bruijn Graph Neural Networks (DBGNN), a time-aware graph neural network architecture, to predict temporal path-based centralities in time series data. We experimentally evaluate our approach in 13 temporal graphs from biological and social systems and show that it considerably improves the prediction of betweenness and closeness centrality compared to (i) a static Graph Convolutional Neural Network, (ii) an efficient sampling-based approximation technique for temporal betweenness, and (iii) two state-of-the-art time-aware graph learning techniques for dynamic graphs.
Fast T2T: Optimization Consistency Speeds Up Diffusion-Based Training-to-Testing Solving for Combinatorial Optimization
Authors: Jinpei Guo, Runzhong Wang, Hongyuan Zha, Junchi Yan Yang Li
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Diffusion models have recently advanced Combinatorial Optimization (CO) as a powerful backbone for neural solvers. However, their iterative sampling process requiring denoising across multiple noise levels incurs substantial overhead. We propose to learn direct mappings from different noise levels to the optimal solution for a given instance, facilitating high-quality generation with minimal shots. This is achieved through an optimization consistency training protocol, which, for a given instance, minimizes the difference among samples originating from varying generative trajectories and time steps relative to the optimal solution. The proposed model enables fast single-step solution generation while retaining the option of multi-step sampling to trade for sampling quality, which offers a more effective and efficient alternative backbone for neural solvers. In addition, within the training-to-testing (T2T) framework, to bridge the gap between training on historical instances and solving new instances, we introduce a novel consistency-based gradient search scheme during the test stage, enabling more effective exploration of the solution space learned during training. It is achieved by updating the latent solution probabilities under objective gradient guidance during the alternation of noise injection and denoising steps. We refer to this model as Fast T2T. Extensive experiments on two popular tasks, the Traveling Salesman Problem (TSP) and Maximal Independent Set (MIS), demonstrate the superiority of Fast T2T regarding both solution quality and efficiency, even outperforming LKH given limited time budgets. Notably, Fast T2T with merely one-step generation and one-step gradient search can mostly outperform the SOTA diffusion-based counterparts that require hundreds of steps, while achieving tens of times speedup.
Combining Statistical Depth and Fermat Distance for Uncertainty Quantification
Authors: Fabrice Gamboa, Reda Chhaibi, Sixin Zhang, Serge Gratton, Thierry Giaccone Hai-Vy Nguyen
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We measure the out-of-domain uncertainty in the prediction of Neural Networks using a statistical notion called "Lens Depth'' (LD) combined with Fermat Distance, which is able to capture precisely the "depth'' of a point with respect to a distribution in feature space, without any distributional assumption. Our method also has no trainable parameter. The method is applied directly in the feature space at test time and does not intervene in training process. As such, it does not impact the performance of the original model. The proposed method gives excellent qualitative results on toy datasets and can give competitive or better uncertainty estimation on standard deep learning datasets compared to strong baseline methods.
Learning Human-like Representations to Enable Learning Human Values
Authors: Ilia Sucholutsky, Thomas L. Griffiths Andrea H. Wynn
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: How can we build AI systems that can learn any set of individual human values both quickly and safely, avoiding causing harm or violating societal standards for acceptable behavior during the learning process? We explore the effects of representational alignment between humans and AI agents on learning human values. Making AI systems learn human-like representations of the world has many known benefits, including improving generalization, robustness to domain shifts, and few-shot learning performance. We demonstrate that this kind of representational alignment can also support safely learning and exploring human values in the context of personalization. We begin with a theoretical prediction, show that it applies to learning human morality judgments, then show that our results generalize to ten different aspects of human values -- including ethics, honesty, and fairness -- training AI agents on each set of values in a multi-armed bandit setting, where rewards reflect human value judgments over the chosen action. Using a set of textual action descriptions, we collect value judgments from humans, as well as similarity judgments from both humans and multiple language models, and demonstrate that representational alignment enables both safe exploration and improved generalization when learning human values.