mtybilly/Instruct2DS huggingface dataset:
WindsorML: High-Fidelity Computational Fluid Dynamics Dataset For Automotive Aerodynamics
Authors: Neil Ashton, Jordan B. Angel, Aditya S. Ghate, Gaetan K. W. Kenway, Man Long Wong, Cetin Kiris, Astrid Walle, Danielle C. Maddix, Gary Page
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: This paper presents a new open-source high-fidelity dataset for Machine Learning (ML) containing 355 geometric variants of the Windsor body, to help the development and testing of ML surrogate models for external automotive aerodynamics. Each Computational Fluid Dynamics (CFD) simulation was run with a GPU-native high-fidelity Wall-Modeled Large-Eddy Simulations (WMLES) using a Cartesian immersed-boundary method using more than 280M cells to ensure the greatest possible accuracy. The dataset contains geometry variants that exhibits a wide range of flow characteristics that are representative of those observed on road-cars. The dataset itself contains the 3D time-averaged volume \& boundary data as well as the geometry and force \& moment coefficients. This paper discusses the validation of the underlying CFD methods as well as contents and structure of the dataset. To the authors knowledge, this represents the first, large-scale high-fidelity CFD dataset for the Windsor body with a permissive open-source license (CC-BY-SA).
Time Makes Space: Emergence of Place Fields in Networks Encoding Temporally Continuous Sensory Experiences
Authors: Zhaoze Wang, Ronald W. Di Tullio, Spencer Rooke, Vijay Balasubramanian
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The vertebrate hippocampus is thought to use recurrent connectivity in area CA3 to support episodic memory recall from partial cues. This brain area also contains place cells, whose location-selective firing fields implement maps supporting spatial memory. Here we show that place cells emerge in networks trained to remember temporally continuous sensory episodes. We model CA3 as a recurrent autoencoder that recalls and reconstructs sensory experiences from noisy and partially occluded observations by agents traversing simulated arenas. The agents move in realistic trajectories modeled from rodents and environments are modeled as continuously varying, high-dimensional, sensory experience maps (spatially smoothed Gaussian random fields). Training our autoencoder to accurately pattern-complete and reconstruct sensory experiences with a constraint on total activity causes spatially localized firing fields, i.e., place cells, to emerge in the encoding layer. The emergent place fields reproduce key aspects of hippocampal phenomenology: a) remapping (maintenance of and reversion to distinct learned maps in different environments), implemented via repositioning of experience manifolds in the network’s hidden layer, b) orthogonality of spatial representations in different arenas, c) robust place field emergence in differently shaped rooms, with single units showing multiple place fields in large or complex spaces, and (d) slow representational drift of place fields.  We argue that these results arise because continuous traversal of space makes sensory experience temporally continuous. We make testable predictions: a) rapidly changing sensory context will disrupt place fields, b) place fields will form even if recurrent connections are blocked, but reversion to previously learned representations upon remapping will be abolished, c) the dimension of temporally smooth experience sets the dimensionality of place fields, including during virtual navigation of abstract spaces.
Gradient-Variation Online Learning under Generalized Smoothness
Authors: Yan-Feng Xie, Peng Zhao, Zhi-Hua Zhou
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Gradient-variation online learning aims to achieve regret guarantees that scale with variations in the gradients of online functions, which is crucial for attaining fast convergence in games and robustness in stochastic optimization, hence receiving increased attention. Existing results often require the smoothness condition by imposing a fixed bound on gradient Lipschitzness, which may be unrealistic in practice. Recent efforts in neural network optimization suggest a generalized smoothness condition, allowing smoothness to correlate with gradient norms. In this paper, we systematically study gradient-variation online learning under generalized smoothness. We extend the classic optimistic mirror descent algorithm to derive gradient-variation regret by analyzing stability over the optimization trajectory and exploiting smoothness locally. Then, we explore universal online learning, designing a single algorithm with the optimal gradient-variation regrets for convex and strongly convex functions simultaneously, without requiring prior knowledge of curvature. This algorithm adopts a two-layer structure with a meta-algorithm running over a group of base-learners. To ensure favorable guarantees, we design a new Lipschitz-adaptive meta-algorithm, capable of handling potentially unbounded gradients while ensuring a second-order bound to effectively ensemble the base-learners. Finally, we provide the applications for fast-rate convergence in games and stochastic extended adversarial optimization.
GC-Bench: An Open and Unified Benchmark for Graph Condensation
Authors: Qingyun Sun, Ziying Chen, Beining Yang, Cheng Ji, Xingcheng Fu, Sheng Zhou, Hao Peng, Jianxin Li, Philip S. Yu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Graph condensation (GC) has recently garnered considerable attention due to its ability to reduce large-scale graph datasets while preserving their essential properties. The core concept of GC is to create a smaller, more manageable graph that retains the characteristics of the original graph. Despite the proliferation of graph condensation methods developed in recent years, there is no comprehensive evaluation and in-depth analysis, which creates a great obstacle to understanding the progress in this field. To fill this gap, we develop a comprehensive Graph Condensation Benchmark (GC-Bench) to analyze the performance of graph condensation in different scenarios systematically. Specifically, GC-Bench systematically investigates the characteristics of graph condensation in terms of the following dimensions: effectiveness, transferability, and complexity. We comprehensively evaluate 12 state-of-the-art graph condensation algorithms in node-level and graph-level tasks and analyze their performance in 12 diverse graph datasets. Further, we have developed an easy-to-use library for training and evaluating different GC methods to facilitate reproducible research.The GC-Bench library is available at https://github.com/RingBDStack/GC-Bench.
Learnability Matters: Active Learning for Video Captioning
Authors: Yiqian Zhang, Buyu Liu, Jun Bao, Qiang Huang, Min Zhang, Jun Yu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: This work focuses on the active learning in video captioning. In particular, we propose to address the learnability problem in active learning, which has been brought up by collective outliers in video captioning and neglected in the literature. To start with, we conduct a comprehensive study of collective outliers, exploring their hard-to-learn property and concluding that ground truth inconsistency is one of the main causes. Motivated by this, we design a novel active learning algorithm that takes three complementary aspects, namely learnability, diversity, and uncertainty, into account. Ideally, learnability is reflected by ground truth consistency. Under the active learning scenario where ground truths are not available until human involvement, we measure the consistency on estimated ground truths, where predictions from off-the-shelf models are utilized as approximations to ground truths. These predictions are further used to estimate sample frequency and reliability, evincing the diversity and uncertainty respectively. With the help of our novel caption-wise active learning protocol, our algorithm is capable of leveraging knowledge from humans in a more effective yet intellectual manner. Results on publicly available video captioning datasets with diverse video captioning models demonstrate that our algorithm outperforms SOTA active learning methods by a large margin, e.g. we achieve about 103% of full performance on CIDEr with 25% of human annotations on MSR-VTT.
Soft ascent-descent as a stable and flexible alternative to flooding
Authors: Matthew J. Holland, Kosuke Nakatani
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: As a heuristic for improving test accuracy in classification, the "flooding" method proposed by Ishida et al. (2020) sets a threshold for the average surrogate loss at training time; above the threshold, gradient descent is run as usual, but below the threshold, a switch to gradient ascent is made. While setting the threshold is non-trivial and is usually done with validation data, this simple technique has proved remarkably effective in terms of accuracy. On the other hand, what if we are also interested in other metrics such as model complexity or average surrogate loss at test time? As an attempt to achieve better overall performance with less fine-tuning, we propose a softened, pointwise mechanism called SoftAD (soft ascent-descent) that downweights points on the borderline, limits the effects of outliers, and retains the ascent-descent effect of flooding, with no additional computational overhead. We contrast formal stationarity guarantees with those for flooding, and empirically demonstrate how SoftAD can realize classification accuracy competitive with flooding (and the more expensive alternative SAM) while enjoying a much smaller loss generalization gap and model norm.
RanDumb: Random Representations Outperform Online Continually Learned Representations
Authors: Ameya Prabhu, Shiven Sinha, Ponnurangam Kumaraguru, Philip H.S. Torr, Ozan Sener, Puneet K. Dokania
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Continual learning has primarily focused on the issue of catastrophic forgetting and the associated stability-plasticity tradeoffs. However, little attention has been paid to the efficacy of continually learned representations, as representations are learned alongside classifiers throughout the learning process. Our primary contribution is empirically demonstrating that existing online continually trained deep networks produce inferior representations compared to a simple pre-defined random transforms. Our approach embeds raw pixels using a fixed random transform, approximating an RBF-Kernel initialized before any data is seen. We then train a simple linear classifier on top without storing any exemplars, processing one sample at a time in an online continual learning setting. This method, called RanDumb,  significantly outperforms state-of-the-art continually learned representations across all standard online continual learning benchmarks. Our study reveals the significant limitations of representation learning, particularly in low-exemplar and online continual learning scenarios. Extending our investigation to popular exemplar-free scenarios with pretrained models, we find that training only a linear classifier on top of pretrained representations surpasses most continual fine-tuning and prompt-tuning strategies. Overall, our investigation challenges the prevailing assumptions about effective representation learning in the online continual learning.
Randomized Truthful Auctions with Learning Agents
Authors: Gagan Aggarwal, Anupam Gupta, Andres Perlroth, Grigoris Velegkas
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We study a setting where agents use no-regret learning algorithms to participate in repeated auctions. Recently, Kolumbus and Nisan [2022a] showed, rather surprisingly, that when bidders participate in second-price auctions using no-regret bidding algorithms, no matter how large the number of interactions $T$ is, the runner-up bidder may not converge to bidding truthfully. Our first result shows that this holds forall deterministictruthful auctions. We also show that the ratio of the learning rates of different bidders can qualitatively affect the convergence of the bidders. Next, we consider the problem of revenue maximization in this environment. In the setting with fully rational bidders, the seminal result of Myerson [1981] showed that revenue can be maximized by using a second-price auction with reserves. We show that, in stark contrast, in our setting with learning bidders, randomized auctions can have strictly better revenue guarantees than second-price auctions with reserves, when $T$ is large enough. To do this, we provide a black-box transformation from any truthful auction $A$ to an auction $A'$ such that: i) all mean-based no-regret learners that participate in $A'$ converge to bidding truthfully, ii) the distance between the allocation rule and the payment rule between $A, A'$ is negligible. Finally, we study revenue maximization in the non-asymptotic regime. We define a notion of auctioneer regret that compares the revenue generated to the revenue of a second price auction with truthful bids. When the auctioneer has to use the same auction throughout the interaction, we show an (almost) tight regret bound of $\tilde{\Theta}(T^{3/4})$. Then, we consider the case where the auctioneer can use different auctions throughout the interaction, but in a way that is oblivious to the bids. For this setting, we show an (almost) tight bound of $\tilde{\Theta}(\sqrt{T})$.
Learning Action and Reasoning-Centric Image Editing from Videos and Simulation
Authors: Benno Krojer, Dheeraj Vattikonda, Luis Lara, Varun Jampani, Eva Portelance, Christopher Pal, Siva Reddy
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: An image editing model should be able to perform diverse edits, ranging from object replacement, changing attributes or style, to performing actions or movement, which require many forms of reasoning. Current general instruction-guided editing models have significant shortcomings with action and reasoning-centric edits.Object, attribute or stylistic changes can be learned from visually static datasets. On the other hand, high-quality data for action and reasoning-centric edits is scarce and has to come from entirely different sources that cover e.g. physical dynamics, temporality and spatial reasoning.To this end, we meticulously curate the AURORA Dataset (Action-Reasoning-Object-Attribute), a collection of high-quality training data, human-annotated and curated from videos and simulation engines.We focus on a key aspect of quality training data: triplets (source image, prompt, target image) contain a single meaningful visual change described by the prompt, i.e., truly minimal changes between source and target images.To demonstrate the value of our dataset, we evaluate an AURORA-finetuned model on a new expert-curated benchmark (AURORA-Bench) covering 8 diverse editing tasks.Our model significantly outperforms previous editing models as judged by human raters.For automatic evaluations, we find important flaws in previous metrics and caution their use for semantically hard editing tasks.Instead, we propose a new automatic metric that focuses on discriminative understanding.We hope that our efforts : (1) curating a quality training dataset and an evaluation benchmark, (2) developing critical evaluations, and (3) releasing a state-of-the-art model, will fuel further progress on general image editing.
ContactField: Implicit Field Representation for Multi-Person Interaction Geometry
Authors: Hansol Lee, Tackgeun You, Hansoo Park, Woohyeon Shim, Sanghyeon Kim, Hwasup Lim
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We introduce a novel implicit field representation tailored for multi-person interaction geometry in 3D spaces, capable of simultaneously reconstructing occupancy, instance identification (ID) tags, and contact fields. Volumetric representation of interacting human bodies presents significant  challenges, including inaccurately captured geometries, varying degrees of occlusion, and data scarcity. Existing multi-view methods, which either reconstruct each subject in isolation or merge nearby 3D surfaces into a single unified mesh, often fail to capture the intricate geometry between interacting bodies and exploit on datasets with many views and a small group of people for training. Our approach utilizes an implicit representation for interaction geometry contextualized by a multi-view local-global feature module. This module adeptly aggregates both local and global information from individual views and interacting groups, enabling precise modeling of close physical interactions through dense point retrieval in small areas, supported by the implicit fields. Furthermore, we develop a synthetic dataset encompassing diverse multi-person interaction scenarios to enhance the robustness of our geometry estimation. The experimental results demonstrate the superiority of our method to accurately reconstruct human geometries and ID tags within three-dimensional spaces, outperforming conventional multi-view techniques. Notably, our method facilitates unsupervised estimation of contact points without the need for specific training data on contact supervision.
Kuro Siwo: 33 billion $m^2$ under the water. A global multi-temporal satellite dataset for rapid flood mapping
Authors: Nikolaos Ioannis Bountos, Maria Sdraka, Angelos Zavras, Ilektra Karasante, Andreas Karavias, Themistocles Herekakis, Angeliki Thanasou, Dimitrios Michail, Ioannis Papoutsis
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Global flash floods, exacerbated by climate change, pose severe threats to humanlife, infrastructure, and the environment. Recent catastrophic events in Pakistan andNew Zealand underscore the urgent need for precise flood mapping to guide restoration efforts, understand vulnerabilities, and prepare for future occurrences. While Synthetic Aperture Radar (SAR) remote sensing offers day-and-night, all-weatherimaging capabilities, its application in deep learning for flood segmentation is limited by the lack of large annotated datasets. To address this, we introduce KuroSiwo, a manually annotated multi-temporal dataset, spanning 43 flood events globally. Our dataset maps more than 338 billion $m^2$ of land, with 33 billion designatedas either flooded areas or permanent water bodies. Kuro Siwo includes a highlyprocessed product optimized for flash flood mapping based on SAR Ground RangeDetected, and a primal SAR Single Look Complex product with minimal preprocessing, designed to promote research on the exploitation of both the phase and amplitude information and to offer maximum flexibility for downstream task preprocessing. To leverage advances in large scale self-supervised pretraining methodsfor remote sensing data, we augment Kuro Siwo with a large unlabeled set of SARsamples. Finally, we provide an extensive benchmark, namely BlackBench, offering strong baselines for a diverse set of flood events globally. All data and code arepublished in our Github repository: https://github.com/Orion-AI-Lab/KuroSiwo.
Active Perception for Grasp Detection via Neural Graspness Field
Authors: Haoxiang Ma, Modi Shi, Boyang Gao, Di Huang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: This paper tackles the challenge of active perception for robotic grasp detection in cluttered environments. Incomplete 3D geometry information can negatively affect the performance of learning-based grasp detection methods, and scanning the scene from multiple views introduces significant time costs. To achieve reliable grasping performance with efficient camera movement, we propose an active grasp detection framework based on the Neural Graspness Field (NGF), which models the scene incrementally and facilitates next-best-view planning. Constructed in real-time as the camera moves, the NGF effectively models the grasp distribution in 3D space by rendering graspness predictions from each view. For next-best-view planning, we aim to reduce the uncertainty of the NGF through a graspness inconsistency-guided policy, selecting views based on discrepancies between NGF outputs and a pre-trained graspness network. Additionally, we present a neural graspness sampling method that decodes graspness values from the NGF to improve grasp pose detection results. Extensive experiments on the GraspNet-1Billion benchmark demonstrate significant performance improvements compared to previous works. Real-world experiments show that our method achieves a superior trade-off between grasping performance and time costs.
NoisyGL: A Comprehensive Benchmark for Graph Neural Networks under Label Noise
Authors: Zhonghao Wang, Danyu Sun, Sheng Zhou, Haobo Wang, Jiapei Fan, Longtao Huang, Jiajun Bu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Graph Neural Networks (GNNs) exhibit strong potential in node classification task through a message-passing mechanism. However, their performance often hinges on high-quality node labels, which are challenging to obtain in real-world scenarios due to unreliable sources or adversarial attacks. Consequently, label noise is common in real-world graph data, negatively impacting GNNs by propagating incorrect information during training. To address this issue, the study of Graph Neural Networks under Label Noise (GLN) has recently gained traction. However, due to variations in dataset selection, data splitting, and preprocessing techniques, the community currently lacks a comprehensive benchmark, which impedes deeper understanding and further development of GLN. To fill this gap, we introduce NoisyGL in this paper, the first comprehensive benchmark for graph neural networks under label noise. NoisyGL enables fair comparisons and detailed analyses of GLN methods on noisy labeled graph data across various datasets, with unified experimental settings and interface. Our benchmark has uncovered several important insights that were missed in previous research, and we believe these findings will be highly beneficial for future studies. We hope our open-source benchmark library will foster further advancements in this field. The code of the benchmark can be found in https://github.com/eaglelab-zju/NoisyGL.
A Bayesian Approach to Data Point Selection
Authors: Xinnuo Xu, Minyoung Kim, Royson Lee, Brais Martinez, Timothy Hospedales
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Data point selection (DPS) is becoming a critical topic in deep learning due to the ease of acquiring uncurated training data compared to the difficulty of obtaining curated or processed data. Existing approaches to DPS are predominantly based on a bi-level optimisation (BLO) formulation, which is demanding in terms of memory and computation, and exhibits some theoretical defects regarding minibatches.Thus, we propose a novel Bayesian approach to DPS. We view the DPS problem as posterior inference in a novel Bayesian model where the posterior distributions of the instance-wise weights and the main neural network parameters are inferred under a reasonable prior and likelihood model.We employ stochastic gradient Langevin MCMC sampling to learn the main network and instance-wise weights jointly, ensuring convergence even with minibatches. Our update equation is comparable to the widely used SGD and much more efficient than existing BLO-based methods. Through controlled experiments in both the vision and language domains, we present the proof-of-concept. Additionally, we demonstrate that our method scales effectively to large language models and facilitates automated per-task optimization for instruction fine-tuning datasets.
Bayesian Optimization of Functions over Node Subsets in Graphs
Authors: Huidong Liang, Xingchen Wan, Xiaowen Dong
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We address the problem of optimizing over functions defined on node subsets in a graph.  The optimization of such functions is often a non-trivial task given their combinatorial, black-box and expensive-to-evaluate nature. Although various algorithms have been introduced in the literature, most are either task-specific or computationally inefficient and only utilize information about the graph structure without considering the characteristics of the function. To address these limitations, we utilize Bayesian Optimization (BO), a sample-efficient black-box solver, and propose a novel framework for combinatorial optimization on graphs. More specifically, we map each $k$-node subset in the original graph to a node in a new combinatorial graph and adopt a local modeling approach to efficiently traverse the latter graph by progressively sampling its subgraphs using a recursive algorithm. Extensive experiments under both synthetic and real-world setups demonstrate the effectiveness of the proposed BO framework on various types of graphs and optimization tasks, where its behavior is analyzed in detail with ablation studies.
ClevrSkills: Compositional Language And Visual Reasoning in Robotics
Authors: Sanjay Haresh, Daniel Dijkman, Apratim Bhattacharyya, Roland Memisevic
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Robotics tasks are highly compositional by nature. For example, to perform a high-level task like cleaning the table a robot must employ low-level capabilities of moving the effectors to the objects on the table, pick them up and then move them off the table one-by-one, while re-evaluating the consequently dynamic scenario in the process. Given that large vision language models (VLMs) have shown progress on many tasks that require high level, human-like reasoning, we ask the question: if the models are taught the requisite low-level capabilities, can they compose them in novel ways to achieve interesting high-level tasks like cleaning the table without having to be explicitly taught so? To this end, we present ClevrSkills - a benchmark suite for compositional reasoning in robotics. ClevrSkills is an environment suite developed on top of the ManiSkill2 simulator and an accompanying dataset. The dataset contains trajectories generated on a range of robotics tasks with language and visual annotations as well as multi-modal prompts as task specification. The suite includes a curriculum of tasks with three levels of compositional understanding, starting with simple tasks requiring basic motor skills. We benchmark multiple different VLM baselines on ClevrSkills and show that even after being pre-trained on large numbers of tasks, these models fail on compositional reasoning in robotics tasks.
Mission Impossible: A Statistical Perspective on Jailbreaking LLMs
Authors: Jingtong Su, Julia Kempe, Karen Ullrich
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Large language models (LLMs) are trained on a deluge of text data with limited quality control. As a result, LLMs can exhibit unintended or even harmful behaviours, such as leaking information, fake news or hate speech. Countermeasures, commonly referred to as preference alignment, include fine-tuning the pretrained LLMs with carefully crafted text examples of desired behaviour. Even then, empirical evidence shows preference aligned LLMs can be enticed to harmful behaviour. This so called jailbreaking of LLMs is typically achieved by adversarially modifying the input prompt to the LLM. Our paper provides theoretical insights into the phenomenon of preference alignment and jailbreaking from a statistical perspective. Under our framework, we first show that pretrained LLMs will mimic harmful behaviour if present in the training corpus. \textbf{Under that same framework, we then introduce a statistical notion of alignment, and lower-bound the jailbreaking probability, showing that it is unpreventable under reasonable assumptions.} Based on our insights, we propose an alteration to the currently prevalent alignment strategy RLHF. Specifically, we introduce a  simple modification to the RLHF objective, we call \emph{E-RLHF}, that aims to increase the likelihood of safe responses. \emph{E-RLHF} brings no additional training cost, and is compatible with other methods. Empirically, we demonstrate that \emph{E-RLHF} outperforms RLHF on all alignment problems put forward by the AdvBench \citep{zou2023universal} and HarmBench project \citep{mazeika2024harmbench} without sacrificing model performance as measured by the MT-Bench project \citep{zheng2024judging}.
A Geometric View of Data Complexity: Efficient Local Intrinsic Dimension Estimation with Diffusion Models
Authors: Hamidreza Kamkari, Brendan Leigh Ross, Rasa Hosseinzadeh, Jesse C. Cresswell, Gabriel Loaiza-Ganem
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: High-dimensional data commonly lies on low-dimensional submanifolds, and estimating the local intrinsic dimension (LID) of a datum -- i.e. the dimension of the submanifold it belongs to -- is a longstanding problem. LID can be understood as the number of local factors of variation: the more factors of variation a datum has, the more complex it tends to be. Estimating this quantity has proven useful in contexts ranging from generalization in neural networks to detection of out-of-distribution data, adversarial examples, and AI-generated text. The recent successes of deep generative models present an opportunity to leverage them for LID estimation, but current methods based on generative models produce inaccurate estimates, require more than a single pre-trained model, are computationally intensive, or do not exploit the best available deep generative models: diffusion models (DMs). In this work, we show that the Fokker-Planck equation associated with a DM can provide an LID estimator which addresses the aforementioned deficiencies. Our estimator, called FLIPD, is easy to implement and compatible with all popular DMs. Applying FLIPD to synthetic LID estimation benchmarks, we find that DMs implemented as fully-connected networks are highly effective LID estimators that outperform existing baselines. We also apply FLIPD to natural images where the true LID is unknown. Despite being sensitive to the choice of network architecture, FLIPD estimates remain a useful measure of relative complexity; compared to competing estimators, FLIPD exhibits a consistently higher correlation with image PNG compression rate and better aligns with qualitative assessments of complexity. Notably, FLIPD is orders of magnitude faster than other LID estimators, and the first to be tractable at the scale of Stable Diffusion.
Simplifying Latent Dynamics with Softly State-Invariant World Models
Authors: Tankred Saanum, Peter Dayan, Eric Schulz
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: To solve control problems via model-based reasoning or planning, an agent needs to know how its actions affect the state of the world. The actions an agent has at its disposal often change the state of the environment in systematic ways. However, existing techniques for world modelling do not guarantee that the effect of actions are represented in such systematic ways. We introduce the Parsimonious Latent Space Model (PLSM), a world model that regularizes the latent dynamics to make the effect of the agent's actions more predictable. Our approach minimizes the mutual information between latent states and the change that an action produces in the agent's latent state, in turn minimizing the dependence the state has on the dynamics. This makes the world model softly state-invariant. We combine PLSM with different model classes used for i) future latent state prediction, ii) planning, and iii) model-free reinforcement learning. We find that our regularization improves accuracy, generalization, and performance in downstream tasks, highlighting the importance of systematic treatment of actions in world models.
When is Multicalibration Post-Processing Necessary?
Authors: Dutch Hansen, Siddartha Devic, Preetum Nakkiran, Vatsal Sharan
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Calibration is a well-studied property of predictors which guarantees meaningful uncertainty estimates. Multicalibration is a related notion --- originating in algorithmic fairness --- which requires predictors to be simultaneously calibrated over a potentially complex and overlapping collection of protected subpopulations (such as groups defined by ethnicity, race, or income). We conduct the first comprehensive study evaluating the usefulness of multicalibration post-processing across a broad set of tabular, image, and language datasets for models spanning from simple decision trees to 90 million parameter fine-tuned LLMs. Our findings can be summarized as follows: (1) models which are calibrated out of the box tend to be relatively multicalibrated without any additional post-processing; (2) multicalibration can help inherently uncalibrated models and also large vision and language models; and (3) traditional calibration measures may sometimes provide multicalibration implicitly. More generally, we also distill many independent observations which may be useful for practical and effective applications of multicalibration post-processing in real-world contexts.
Learning Multimodal Behaviors from Scratch with Diffusion Policy Gradient
Authors: Zechu Li, Rickmer Krohn, Tao Chen, Anurag Ajay, Pulkit Agrawal, Georgia Chalvatzaki
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Deep reinforcement learning (RL) algorithms typically parameterize the policy as a deep network that outputs either a deterministic action or a stochastic one modeled as a Gaussian distribution, hence restricting learning to a single behavioral mode. Meanwhile, diffusion models emerged as a powerful framework for multimodal learning. However, the use of diffusion policies in online RL is hindered by the intractability of policy likelihood approximation, as well as the greedy objective of RL methods that can easily skew the policy to a single mode. This paper presents Deep Diffusion Policy Gradient (DDiffPG), a novel actor-critic algorithm that learns from scratch multimodal policies parameterized as diffusion models while discovering and maintaining versatile behaviors. DDiffPG explores and discovers multiple modes through off-the-shelf unsupervised clustering combined with novelty-based intrinsic motivation. DDiffPG forms a multimodal training batch and utilizes mode-specific Q-learning to mitigate the inherent greediness of the RL objective, ensuring the improvement of the diffusion policy across all modes. Our approach further allows the policy to be conditioned on mode-specific embeddings to explicitly control the learned modes. Empirical studies validate DDiffPG's capability to master multimodal behaviors in complex, high-dimensional continuous control tasks with sparse rewards, also showcasing proof-of-concept dynamic online replanning when navigating mazes with unseen obstacles. Our project page is available at https://supersglzc.github.io/projects/ddiffpg/.
Attack-Resilient Image Watermarking Using Stable Diffusion
Authors: Lijun Zhang, Xiao Liu, Antoni Viros Martin, Cindy Xiong Bearfield, Yuriy Brun, Hui Guan
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Watermarking images is critical for tracking image provenance and proving ownership. With the advent of generative models, such as stable diffusion, that can create fake but realistic images, watermarking has become particularly important to make human-created images reliably identifiable. Unfortunately, the very same stable diffusion technology can remove watermarks injected using existing methods.To address this problem, we present ZoDiac, which uses a pre-trained stable diffusion model to inject a watermark into the trainable latent space, resulting in watermarks that can be reliably detected in the latent vector even when attacked. We evaluate ZoDiac on three benchmarks, MS-COCO, DiffusionDB, and WikiArt, and find that ZoDiac is robust against state-of-the-art watermark attacks, with a watermark detection rate above 98% and a false positive rate below 6.4%, outperforming state-of-the-art watermarking methods. We hypothesize that the reciprocating denoising process in diffusion models may inherently enhance the robustness of the watermark when faced with strong attacks and validate the hypothesis. Our research demonstrates that stable diffusion is a promising approach to robust watermarking, able to withstand even stable-diffusion-based attack methods. ZoDiac is open-sourced and available at https://github.com/zhanglijun95/ZoDiac.
Activating Self-Attention for Multi-Scene Absolute Pose Regression
Authors: Miso Lee, Jihwan Kim, Jae-Pil Heo
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Multi-scene absolute pose regression addresses the demand for fast and memory-efficient camera pose estimation across various real-world environments. Nowadays, transformer-based model has been devised to regress the camera pose directly in multi-scenes. Despite its potential, transformer encoders are underutilized due to the collapsed self-attention map, having low representation capacity. This work highlights the problem and investigates it from a new perspective: distortion of query-key embedding space. Based on the statistical analysis, we reveal that queries and keys are mapped in completely different spaces while only a few keys are blended into the query region. This leads to the collapse of the self-attention map as all queries are considered similar to those few keys. Therefore, we propose simple but effective solutions to activate self-attention. Concretely, we present an auxiliary loss that aligns queries and keys, preventing the distortion of query-key space and encouraging the model to find global relations by self-attention. In addition, the fixed sinusoidal positional encoding is adopted instead of undertrained learnable one to reflect appropriate positional clues into the inputs of self-attention. As a result, our approach resolves the aforementioned problem effectively, thus outperforming existing methods in both outdoor and indoor scenes.
SELMA: Learning and Merging Skill-Specific Text-to-Image Experts with Auto-Generated Data
Authors: Jialu Li, Jaemin Cho, Yi-Lin Sung, Jaehong Yoon, Mohit Bansal
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Recent text-to-image (T2I) generation models have demonstrated impressive capabilities in creating images from text descriptions. However, these T2I generation models often fail to generate images that precisely match the details of the text inputs, such as incorrect spatial relationship or missing objects. In this paper, we introduce SELMA: Skill-Specific Expert Learning and Merging with Auto-Generated Data, a novel paradigm to improve the faithfulness of T2I models by fine-tuning models on automatically generated, multi-skill image-text datasets, with skill-specific expert learning and merging. First, SELMA leverages an LLM’s in-context learning capability to generate multiple datasets of text prompts that can teach different skills, and then generates the images with a T2I model based on the prompts. Next, SELMA adapts the T2I model to the new skills by learning multiple single-skill LoRA (low-rank adaptation) experts followed by expert merging. Our independent expert fine-tuning specializes multiple models for different skills, and expert merging helps build a joint multi-skill T2I model that can generate faithful images given diverse text prompts, while mitigating the knowledge conflict from different datasets. We empirically demonstrate that SELMA significantly improves the semantic alignment and text faithfulness of state-of-the-art T2I diffusion models on multiple benchmarks (+2.1% on TIFA and +6.9% on DSG), human preference metrics (PickScore, ImageReward, and HPS), as well as human evaluation. Moreover, fine-tuning with image-text pairs auto-collected via SELMA shows comparable performance to fine-tuning with ground truth data. Lastly, we show that fine-tuning with images from a weaker T2I model can help improve the generation quality of a stronger T2I model, suggesting promising weak-to-strong generalization in T2I models. We provide code in the supplementary materials.
Generalized Protein Pocket Generation with Prior-Informed Flow Matching
Authors: Zaixi Zhang, Marinka Zitnik, Qi Liu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Designing ligand-binding proteins, such as enzymes and biosensors, is essential in bioengineering and protein biology. One critical step in this process involves designing protein pockets, the protein interface binding with the ligand. Current approaches to pocket generation often suffer from time-intensive physical computations or template-based methods, as well as compromised generation quality due to the overlooking of domain knowledge. To tackle these challenges, we propose PocketFlow, a generative model that incorporates protein-ligand interaction priors based on flow matching. During training, PocketFlow learns to model key types of protein-ligand interactions, such as hydrogen bonds. In the sampling, PocketFlow leverages multi-granularity guidance (overall binding affinity and interaction geometry constraints) to facilitate generating high-affinity and valid pockets. Extensive experiments show that PocketFlow outperforms baselines on multiple benchmarks, e.g., achieving an average improvement of 1.29 in Vina Score and 0.05 in scRMSD. Moreover, modeling interactions make PocketFlow a generalized generative model across multiple ligand modalities, including small molecules, peptides, and RNA.
Reinforcement Learning Gradients as Vitamin for Online Finetuning Decision Transformers
Authors: Kai Yan, Alexander G. Schwing, Yu-Xiong Wang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Decision Transformers have recently emerged as a new and compelling paradigm for offline Reinforcement Learning (RL), completing a trajectory in an autoregressive way. While improvements have been made to overcome  initial shortcomings, online finetuning of decision transformers has been surprisingly under-explored. The widely adopted state-of-the-art Online Decision Transformer (ODT) still struggles when pretrained with low-reward offline data. In this paper, we theoretically analyze the online-finetuning of the decision transformer,  showing that the commonly used Return-To-Go (RTG) that's far from the expected return hampers the online fine-tuning process. This problem, however, is well-addressed by the value function and advantage of standard RL algorithms. As suggested by our analysis, in our experiments, we hence find that simply adding TD3 gradients to the finetuning process of ODT effectively improves the online finetuning performance of ODT, especially if ODT is pretrained with low-reward offline data. These findings provide new directions to further improve decision transformers.
Bias Amplification in Language Model Evolution: An Iterated Learning Perspective
Authors: Yi Ren, Shangmin Guo, Linlu Qiu, Bailin Wang, Danica J. Sutherland
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: With the widespread adoption of Large Language Models (LLMs), the prevalence of iterative interactions among these models is anticipated to increase. Notably, recent advancements in multi-round on-policy self-improving methods allow LLMs to generate new examples for training subsequent models. At the same time, multi-agent LLM systems, involving automated interactions among agents, are also increasing in prominence. Thus, in both short and long terms, LLMs may actively engage in an evolutionary process. We draw parallels between the behavior of LLMs and the evolution of human culture, as the latter has been extensively studied by cognitive scientists for decades. Our approach involves leveraging Iterated Learning (IL), a Bayesian framework that elucidates how subtle biases are magnified during human cultural evolution, to explain some behaviors of LLMs. This paper outlines key characteristics of agents' behavior in the Bayesian-IL framework, including predictions that are supported by experimental verification with various LLMs. This theoretical framework could help to more effectively predict and guide the evolution of LLMs in desired directions.
Credal Learning Theory
Authors: Michele Caprio, Maryam Sultana, Eleni G. Elia, Fabio Cuzzolin
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Statistical learning theory is the foundation of machine learning, providing theoretical bounds for the risk of models learned from a (single) training set, assumed to issue from an unknown probability distribution. In actual deployment, however, the data distribution may (and often does) vary, causing domain adaptation/generalization issues. In this paper we lay the foundations for a `credal' theory of learning, using convex sets of probabilities (credal sets) to model the variability in the data-generating distribution. Such credal sets, we argue, may be inferred from a finite sample of training sets. Bounds are derived for the case of finite hypotheses spaces (both assuming realizability or not), as well as infinite model spaces, which directly generalize classical results.
On the Power of Small-size Graph Neural Networks for Linear Programming
Authors: Qian Li, Tian Ding, Linxin Yang, Minghui Ouyang, Qingjiang Shi, Ruoyu Sun
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Graph neural networks (GNNs) have recently emerged as powerful tools for addressing complex optimization problems. It has been theoretically demonstrated that GNNs can universally approximate the solution mapping functions of linear programming (LP) problems. However, these theoretical results typically require GNNs to have large parameter sizes. Conversely, empirical experiments have shown that relatively small GNNs can solve LPs effectively, revealing a significant discrepancy between theoretical predictions and practical observations. In this work, we aim to bridge this gap by providing a theoretical foundation for the effectiveness of small-size GNNs. We prove that polylogarithmic-depth, constant-width GNNs are sufficient to solve packing and covering LPs, two widely used classes of LPs. Our proof leverages the capability of GNNs to simulate a variant of the gradient descent algorithm on a carefully selected potential function. Additionally, we introduce a new GNN architecture, termed GD-Net. Experimental results demonstrate that GD-Net significantly outperforms conventional GNN structures while using fewer parameters.