mtybilly/Instruct2DS huggingface dataset:
Generative Fractional Diffusion Models
Authors: Gabriel Nobis, Maximilian Springenberg, Marco Aversa, Michael Detzel, Rembert Daems, Roderick Murray-Smith, Shinichi Nakajima, Sebastian Lapuschkin, Stefano Ermon, Tolga Birdal, Manfred Opper, Christoph Knochenhauer, Luis Oala, Wojciech Samek
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We introduce the first continuous-time score-based generative model that leverages fractional diffusion processes for its underlying dynamics. Although diffusion models have excelled at capturing data distributions, they still suffer from various limitations such as slow convergence, mode-collapse on imbalanced data, and lack of diversity. These issues are partially linked to the use of light-tailed Brownian motion (BM) with independent increments. In this paper, we replace BM with an approximation of its non-Markovian counterpart, fractional Brownian motion (fBM), characterized by correlated increments and Hurst index $H \in (0,1)$, where $H=0.5$ recovers the classical BM. To ensure tractable inference and learning, we employ a recently popularized Markov approximation of fBM (MA-fBM) and derive its reverse-time model, resulting in *generative fractional diffusion models* (GFDM). We characterize the forward dynamics using a continuous reparameterization trick and propose *augmented score matching* to efficiently learn the score function, which is partly known in closed form, at minimal added cost. The ability to drive our diffusion model via MA-fBM offers flexibility and control. $H \leq 0.5$ enters the regime of *rough paths* whereas $H>0.5$ regularizes diffusion paths and invokes long-term memory. The Markov approximation allows added control by varying the number of Markov processes linearly combined to approximate fBM. Our evaluations on real image datasets demonstrate that GFDM achieves greater pixel-wise diversity and enhanced image quality, as indicated by a lower FID, offering a promising alternative to traditional diffusion models
Least Squares Regression Can Exhibit Under-Parameterized Double Descent
Authors: Xinyue Li, Rishi Sonthalia
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The relationship between the number of training data points, the number of parameters, and the generalization capabilities of models has been widely studied. Previous work has shown that double descent can occur in the over-parameterized regime and that the standard bias-variance trade-off holds in the under-parameterized regime. These works provide multiple reasons for the existence of the peak. We postulate that the location of the peak depends on the technical properties of both the spectrum as well as the eigenvectors of the sample covariance. We present two simple examples that provably exhibit double descent in the under-parameterized regime and do not seem to occur for reasons provided in prior work.
AWT: Transferring Vision-Language Models via Augmentation, Weighting, and Transportation
Authors: Yuhan Zhu, Yuyang Ji, Zhiyu Zhao, Gangshan Wu, Limin Wang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Pre-trained vision-language models (VLMs) have shown impressive results in various visual classification tasks.However, we often fail to fully unleash their potential when adapting them for new concept understanding due to limited information on new classes.To address this limitation, we introduce a novel adaptation framework, AWT (Augment, Weight, then Transport). AWT comprises three key components: augmenting inputs with diverse visual perspectives and enriched class descriptions through image transformations and language models; dynamically weighting inputs based on the prediction entropy; and employing optimal transport to mine semantic correlations in the vision-language space.AWT can be seamlessly integrated into various VLMs, enhancing their zero-shot capabilities without additional training and facilitating few-shot learning through an integrated multimodal adapter module.We verify AWT in multiple challenging scenarios, including zero-shot and few-shot image classification, zero-shot video action recognition, and out-of-distribution generalization. AWT consistently outperforms the state-of-the-art methods in each setting. In addition, our extensive studies further demonstrate AWT's effectiveness and adaptability across different VLMs, architectures, and scales.
Decentralized Noncooperative Games with Coupled Decision-Dependent Distributions
Authors: Wenjing Yan, Xuanyu Cao
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Distribution variations in machine learning, driven by the dynamic nature of deployment environments, significantly impact the performance of learning models. This paper explores endogenous distribution shifts in learning systems, where deployed models influence environments and subsequently alter data distributions. This phenomenon is formulated by a decision-dependent distribution mapping within the recently proposed framework of performative prediction (PP) Perdomo et al. (2020). We investigate the performative effect in a decentralized noncooperative game, where players aim to minimize private cost functions while simultaneously managing coupled inequality constraints. Under performativity, we examine two equilibrium concepts for the studied game: performative stable equilibrium (PSE) and Nash equilibrium (NE), and establish sufficient conditions for their existence and uniqueness. Notably, we provide the first upper bound on the distance between the PSE and NE in the literature, which is challenging to evaluate due to the absence of strong convexity on the joint cost function. Furthermore, we develop a decentralized stochastic primal-dual algorithm for efficiently computing the PSE point. By carefully bounding the performative effect in theoretical analysis, we prove that the proposed algorithm achieves sublinear convergence rates for both performative regrets and constraint violation and maintains the same order of convergence rate as the case without performativity. Numerical experiments validate the effectiveness of our algorithm and theoretical results.
Geometric Trajectory Diffusion Models
Authors: Jiaqi Han, Minkai Xu, Aaron Lou, Haotian Ye, Stefano Ermon
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Generative models have shown great promise in generating 3D geometric systems, which is a fundamental problem in many natural science domains such as molecule and protein design. However, existing approaches only operate on static structures, neglecting the fact that physical systems are always dynamic in nature. In this work, we propose geometric trajectory diffusion models (GeoTDM), the first diffusion model for modeling the temporal distribution of 3D geometric trajectories. Modeling such distribution is challenging as it requires capturing both the complex spatial interactions with physical symmetries and temporal correspondence encapsulated in the dynamics. We theoretically justify that diffusion models with equivariant temporal kernels can lead to density with desired symmetry, and  develop a novel transition kernel leveraging SE(3)-equivariant spatial convolution and temporal attention. Furthermore, to induce an expressive trajectory distribution for conditional generation, we introduce a generalized learnable geometric prior into the forward diffusion process to enhance temporal conditioning. We conduct extensive experiments on both unconditional and conditional generation in various scenarios, including physical simulation, molecular dynamics, and pedestrian motion. Empirical results on a wide suite of metrics demonstrate that GeoTDM can generate realistic geometric trajectories with significantly higher quality.
GoMatching: A Simple Baseline for Video Text Spotting via Long and Short Term Matching
Authors: Haibin He, Maoyuan Ye, Jing Zhang, Juhua Liu, Bo Du, Dacheng Tao
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Beyond the text detection and recognition tasks in image text spotting, video text spotting presents an augmented challenge with the inclusion of tracking. While advanced end-to-end trainable methods have shown commendable performance, the pursuit of multi-task optimization may pose the risk of producing sub-optimal outcomes for individual tasks. In this paper, we identify a main bottleneck in the state-of-the-art video text spotter: the limited recognition capability. In response to this issue, we propose to efficiently turn an off-the-shelf query-based image text spotter into a specialist on video and present a simple baseline termed GoMatching, which focuses the training efforts on tracking while maintaining strong recognition performance. To adapt the image text spotter to video datasets, we add a rescoring head to rescore each detected instance's confidence via efficient tuning, leading to a better tracking candidate pool. Additionally, we design a long-short term matching module, termed LST-Matcher, to enhance the spotter's tracking capability by integrating both long- and short-term matching results via Transformer. Based on the above simple designs, GoMatching delivers new records on ICDAR15-video, DSText, BOVText, and our proposed novel test set with arbitrary-shaped text termed ArTVideo, which demonstates GoMatching's capability to accommodate general, dense, small, arbitrary-shaped, Chinese and English text scenarios while saving considerable training budgets. The code will be released.
Multi-Scale VMamba: Hierarchy in Hierarchy Visual State Space Model
Authors: Yuheng Shi, Minjing Dong, Chang Xu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Despite the significant achievements of Vision Transformers (ViTs) in various vision tasks, they are constrained by the quadratic complexity. Recently, State Space Models (SSMs) have garnered widespread attention due to their global receptive field and linear complexity with respect to the input length, demonstrating substantial potential across fields including natural language processing and computer vision. To improve the performance of SSMs in vision tasks, a multi-scan strategy is widely adopted, which leads to significant redundancy of SSMs. For a better trade-off between efficiency and performance, we analyze the underlying reasons behind the success of the multi-scan strategy, where long-range dependency plays an important role. Based on the analysis, we introduce Multi-Scale Vision Mamba (MSVMamba) to preserve the superiority of SSMs in vision tasks with limited parameters. It employs a multi-scale 2D scanning technique on both original and downsampled feature maps, which not only benefits long-range dependency learning but also reduces computational costs. Additionally, we integrate a Convolutional Feed-Forward Network (ConvFFN) to address the lack of channel mixing. Our experiments demonstrate that MSVMamba is highly competitive, with the MSVMamba-Tiny model achieving 83.0% top-1 accuracy on ImageNet, 46.9% box mAP, and 42.5% instance mAP with the Mask R-CNN framework, 1x training schedule on COCO, and 47.9% mIoU with single-scale testing on ADE20K.  Code is available at https://github.com/YuHengsss/MSVMamba.
AdanCA: Neural Cellular Automata As Adaptors For More Robust Vision Transformer
Authors: Yitao Xu, Tong Zhang, Sabine Süsstrunk
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Vision Transformers (ViTs) demonstrate remarkable performance in image classification through visual-token interaction learning, particularly when equipped with local information via region attention or convolutions. Although such architectures improve the feature aggregation from different granularities, they often fail to contribute to the robustness of the networks. Neural Cellular Automata (NCA) enables the modeling of global visual-token representations through local interactions, with its training strategies and architecture design conferring strong generalization ability and robustness against noisy input. In this paper, we propose Adaptor Neural Cellular Automata (AdaNCA) for Vision Transformers that uses NCA as plug-and-play adaptors between ViT layers, thus enhancing ViT's performance and robustness against adversarial samples as well as out-of-distribution inputs. To overcome the large computational overhead of standard NCAs, we propose Dynamic Interaction for more efficient interaction learning. Using our analysis of AdaNCA placement and robustness improvement, we also develop an algorithm for identifying the most effective insertion points for AdaNCA. With less than a 3% increase in parameters, AdaNCA contributes to more than 10% absolute improvement in accuracy under adversarial attacks on the ImageNet1K benchmark. Moreover, we demonstrate with extensive evaluations across eight robustness benchmarks and four ViT architectures that AdaNCA, as a plug-and-play module, consistently improves the robustness of ViTs.
PhyRecon: Physically Plausible Neural Scene Reconstruction
Authors: Junfeng Ni, Yixin Chen, Bohan Jing, Nan Jiang, Bin Wang, Bo Dai, Puhao Li, Yixin Zhu, Song-Chun Zhu, Siyuan Huang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We address the issue of physical implausibility in multi-view neural reconstruction. While implicit representations have gained popularity in multi-view 3D reconstruction, previous work struggles to yield physically plausible results, limiting their utility in domains requiring rigorous physical accuracy. This lack of plausibility stems from the absence of physics modeling in existing methods and their inability to recover intricate geometrical structures. In this paper, we introduce PHYRECON, the first approach to leverage both differentiable rendering and differentiable physics simulation to learn implicit surface representations. PHYRECON features a novel differentiable particle-based physical simulator built on neural implicit representations. Central to this design is an efficient transformation between SDF-based implicit representations and explicit surface points via our proposed Surface Points Marching Cubes (SP-MC), enabling differentiable learning with both rendering and physical losses. Additionally, PHYRECON models both rendering and physical uncertainty to identify and compensate for inconsistent and inaccurate monocular geometric priors. The physical uncertainty further facilitates physics-guided pixel sampling to enhance the learning of slender structures. By integrating these techniques, our model supports differentiable joint modeling of appearance, geometry, and physics. Extensive experiments demonstrate that PHYRECON significantly improves the reconstruction quality. Our results also exhibit superior physical stability in physical simulators, with at least a 40% improvement across all datasets, paving the way for future physics-based applications.
Understanding the Expressive Power and Mechanisms of Transformer for Sequence Modeling
Authors: Mingze Wang, Weinan E
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We conduct a systematic study of the approximation properties of Transformer for sequence modeling with long, sparse and complicated memory. We investigate the mechanisms through which different components of Transformer, such as the dot-product self-attention, positional encoding and feed-forward layer, affect its expressive power, and we study their combined effects through establishing explicit approximation rates.Our study reveals the roles of critical parameters in the Transformer, such as the number of layers and the number of attention heads.These theoretical insights are validated experimentally and offer natural suggestions for alternative architectures.
A Combinatorial Algorithm for the Semi-Discrete Optimal Transport Problem
Authors: Pankaj K. Agarwal, Sharath Raghvendra, Pouyan Shirzadian, Keegan Yao
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Optimal Transport (OT, also known as the Wasserstein distance) is a popular metric for comparing probability distributions and has been successfully used in many machine-learning applications.In the semi-discrete $2$-Wasserstein problem, we wish to compute the cheapest way to transport all the mass from a continuous distribution $\mu$ to a discrete distribution $\nu$ in $\mathbb{R}^d$ for $d\ge 1$, where the cost of transporting unit mass between points $a$ and $b$ is $d(a,b)=||a-b||^2$. When both distributions are discrete, a simple combinatorial framework has been used to find the exact solution (see e.g. [Orlin, STOC 1988]). In this paper, we propose a combinatorial framework for the semi-discrete OT, which can be viewed as an extension of the combinatorial framework for the discrete OT but requires several new ideas. We present a new algorithm that given $\mu$ and $\nu$ in $\mathbb{R}^2$ and a parameter $\varepsilon>0$, computes an $\varepsilon$-additive approximate semi-discrete transport plan in $O(n^{4}\log n\log \frac{1}{\varepsilon})$ time (in the worst case), where $n$ is the support-size of the discrete distribution $\nu$ and we assume that the mass of $\mu$ inside a triangle can be computed in $O(1)$ time. Our algorithm is significantly faster than the known algorithms, and unlike many numerical algorithms, it does not make any assumptions on the smoothness of $\mu$.As an application of our algorithm, we describe a data structure to store a large discrete distribution $\mu$ (with support size $N$) using $O(N)$ space so that, given a query discrete distribution $\nu$ (with support size $k$), an $\varepsilon$-additive approximate transport plan can be computed in $O(k^{3}\sqrt{N}\log \frac{1}{\varepsilon})$ time in $2$ dimensions. Our algorithm and data structure extend to higher dimensions as well as to $p$-Wasserstein problem for any $p \ge 1$.
Archaeoscape: Bringing Aerial Laser Scanning Archaeology to the Deep Learning Era
Authors: Yohann Perron, Vladyslav Sydorov, Adam P. Wijker, Damian Evans, Christophe Pottier, Loic Landrieu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Airborne Laser Scanning (ALS) technology has transformed modern archaeology by unveiling hidden landscapes beneath dense vegetation. However, the lack of expert-annotated, open-access resources has hindered the analysis of ALS data using advanced deep learning techniques. We address this limitation with Archaeoscape (available at https://archaeoscape.ai/data/2024), a novel large-scale archaeological ALS dataset spanning 888 km² in Cambodia with 31,141 annotated archaeological features from the Angkorian period. Archaeoscape is over four times larger than comparable datasets, and the first ALS archaeology resource with open-access data, annotations, and models.We benchmark several recent segmentation models to demonstrate the benefits of modern vision techniques for this problem and highlight the unique challenges of discovering subtle human-made structures under dense jungle canopies. By making Archaeoscape available in open access, we hope to bridge the gap between traditional archaeology and modern computer vision methods.
Learning 1D Causal Visual Representation with De-focus Attention Networks
Authors: Chenxin Tao, Xizhou Zhu, Shiqian Su, Lewei Lu, Changyao Tian, Xuan Luo, Gao Huang, Hongsheng Li, Yu Qiao, Jie Zhou, Jifeng Dai
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Modality differences have led to the development of heterogeneous architectures for vision and language models. While images typically require 2D non-causal modeling, texts utilize 1D causal modeling. This distinction poses significant challenges in constructing unified multi-modal models. This paper explores the feasibility of representing images using 1D causal modeling. We identify an "over-focus" issue in existing 1D causal vision models, where attention overly concentrates on a small proportion of visual tokens. The issue of "over-focus" hinders the model's ability to extract diverse visual features and to receive effective gradients for optimization. To address this, we propose De-focus Attention Networks, which employ learnable bandpass filters to create varied attention patterns. During training, large and scheduled drop path rates, and an auxiliary loss on globally pooled features for global understanding tasks are introduced. These two strategies encourage the model to attend to a broader range of tokens and enhance network optimization. Extensive experiments validate the efficacy of our approach, demonstrating that 1D causal visual representation can perform comparably to 2D non-causal representation in tasks such as global perception, dense prediction, and multi-modal understanding. Code shall be released.
Nonlinear dynamics of localization in neural receptive fields
Authors: Leon Lufkin, Andrew Saxe, Erin Grant
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Localized receptive fields—neurons that are selective for certain contiguous spatiotemporal features of their input—populate early sensory regions of the mammalian brain. Unsupervised learning algorithms that optimize explicit sparsity or independence criteria replicate features of these localized receptive fields, but fail to explain directly how localization arises through learning without efficient coding, as occurs in early layers of deep neural networks and might occur in early sensory regions of biological systems. We consider an alternative model in which localized receptive fields emerge without explicit top-down efficiency constraints—a feed-forward neural network trained on a data model inspired by the structure of natural images. Previous work identified the importance of non-Gaussian statistics to localization in this setting but left open questions about the mechanisms driving dynamical emergence. We address these questions by deriving the effective learning dynamics for a single nonlinear neuron, making precise how higher-order statistical properties of the input data drive emergent localization, and we demonstrate that the predictions of these effective dynamics extend to the many-neuron setting. Our analysis provides an alternative explanation for the ubiquity of localization as resulting from the nonlinear dynamics of learning in neural circuits
Learning-Augmented Approximation Algorithms for Maximum Cut and Related Problems
Authors: Vincent Cohen-Addad, Tommaso d'Orsi, Anupam Gupta, Euiwoong Lee, Debmalya Panigrahi
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In recent years, there has been a surge of interest in the use of machine-learned predictions to bypass worst-case lower bounds for classical problems in combinatorial optimization. So far, the focus has mostly been on online algorithms, where information-theoretic barriers are overcome using predictions about the unknown future. In this paper, we consider the complementary question of using learned information to overcome computational barriers in the form of approximation hardness of polynomial-time algorithms for NP-hard (offline) problems. We show that noisy predictions about the optimal solution can be used to break classical hardness results for maximization problems such as the max-cut problem and more generally, maximization versions of constraint satisfaction problems (CSPs).
AvaTaR: Optimizing LLM Agents for Tool Usage via Contrastive Reasoning
Authors: Shirley Wu, Shiyu Zhao, Qian Huang, Kexin Huang, Michihiro Yasunaga, Kaidi Cao, Vassilis N. Ioannidis, Karthik Subbian, Jure Leskovec, James Zou
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Large language model (LLM) agents have demonstrated impressive capabilities in utilizing external tools and knowledge to boost accuracy and reduce hallucinations. However, developing prompting techniques that enable LLM agents to effectively use these tools and knowledge remains a heuristic and labor-intensive task. Here, we introduce AvaTaR, a novel and automated framework that optimizes an LLM agent to effectively leverage provided tools, improving performance on a given task. During optimization, we design a comparator module to iteratively deliver insightful and comprehensive prompts to the LLM agent by contrastively reasoning between positive and negative examples sampled from training data. We demon- strate AvaTaR on four complex multimodal retrieval datasets featuring textual, visual, and relational information, and three general question-answering (QA) datasets. We find AvaTaR consistently outperforms state-of-the-art approaches across all seven tasks, exhibiting strong generalization ability when applied to novel cases and achieving an average relative improvement of 14% on the Hit@1 metric for the retrieval datasets and 13% for the QA datasets. Code and dataset are available at https://github.com/zou-group/avatar.
Score Distillation via Reparametrized DDIM
Authors: Artem Lukoianov, Haitz Sáez de Ocáriz Borde, Kristjan Greenewald, Vitor Campagnolo Guizilini, Timur Bagautdinov, Vincent Sitzmann, Justin Solomon
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: While 2D diffusion models generate realistic, high-detail images, 3D shape generation methods like Score Distillation Sampling (SDS)  built on these 2D diffusion models  produce cartoon-like, over-smoothed shapes. To help explain this discrepancy, we show that the image guidance used in Score Distillation can be understood as the velocity field of a 2D denoising generative process, up to the choice of a noise term. In particular, after a change of variables, SDS resembles a high-variance version of Denoising Diffusion Implicit Models (DDIM) with a differently-sampled noise term: SDS introduces noise i.i.d. randomly at each step, while DDIM infers it from the previous noise predictions. This excessive variance can lead to over-smoothing and unrealistic outputs. We show that a better noise approximation can be recovered by inverting DDIM in each SDS update step. This modification makes SDS's generative process for 2D images almost identical to DDIM. In 3D, it removes over-smoothing, preserves higher-frequency detail, and brings the generation quality closer to that of 2D samplers. Experimentally, our method achieves better or similar 3D generation quality compared to other state-of-the-art Score Distillation methods, all without training additional neural networks or multi-view supervision, and providing useful insights into relationship between 2D and 3D asset generation with diffusion models.
UltraMedical: Building Specialized Generalists in Biomedicine
Authors: Kaiyan Zhang, Sihang Zeng, Ermo Hua, Ning Ding, Zhang-Ren Chen, Zhiyuan Ma, Haoxin Li, Ganqu Cui, Biqing Qi, Xuekai Zhu, Xingtai Lv, Jin-Fang Hu, Zhiyuan Liu, Bowen Zhou
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Large Language Models (LLMs) have demonstrated remarkable capabilities across various domains and are moving towards more specialized areas. Recent advanced proprietary models such as GPT-4 and Gemini have achieved significant advancements in biomedicine, which have also raised privacy and security challenges. The construction of specialized generalists hinges largely on high-quality datasets, enhanced by techniques like supervised fine-tuning and reinforcement learning from human or AI feedback, and direct preference optimization. However, these leading technologies (e.g., preference learning) are still significantly limited in the open source community due to the scarcity of specialized data. In this paper, we present the UltraMedical collections, which consist of high-quality manual and synthetic datasets in the biomedicine domain, featuring preference annotations across multiple advanced LLMs. By utilizing these datasets, we fine-tune a suite of specialized medical models based on Llama-3 series, demonstrating breathtaking capabilities across various medical benchmarks. Moreover, we develop powerful reward models skilled in biomedical and general reward benchmark, enhancing further online preference learning within the biomedical LLM community.
Smoke and Mirrors in Causal Downstream Tasks
Authors: Riccardo Cadei, Lukas Lindorfer, Sylvia Cremer, Cordelia Schmid, Francesco Locatello
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Machine Learning and AI have the potential to transform data-driven scientific discovery, enabling accurate predictions for several scientific phenomena. As many scientific questions are inherently causal, this paper looks at the causal inference task of treatment effect estimation, where the outcome of interest is recorded in high-dimensional observations in a Randomized Controlled Trial (RCT). Despite being the simplest possible causal setting and a perfect fit for deep learning, we theoretically find that many common choices in the literature may lead to biased estimates. To test the practical impact of these considerations, we recorded ISTAnt, the first real-world benchmark for causal inference downstream tasks on high-dimensional observations as an RCT studying how garden ants (Lasius neglectus) respond to microparticles applied onto their colony members by hygienic grooming. Comparing 6 480 models fine-tuned from state-of-the-art visual backbones, we find that the sampling and modeling choices significantly affect the accuracy of the causal estimate, and that classification accuracy is not a proxy thereof. We further validated the analysis, repeating it on a synthetically generated visual data set controlling the causal model. Our results suggest that future benchmarks should carefully consider real downstream scientific questions, especially causal ones. Further, we highlight guidelines for representation learning methods to help answer causal questions in the sciences.
Newton Losses: Using Curvature Information for Learning with Differentiable Algorithms
Authors: Felix Petersen, Christian Borgelt, Tobias Sutter, Hilde Kuehne, Oliver Deussen, Stefano Ermon
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: When training neural networks with custom objectives, such as ranking losses and shortest-path losses, a common problem is that they are, per se, non-differentiable. A popular approach is to continuously relax the objectives to provide gradients, enabling learning. However, such differentiable relaxations are often non-convex and can exhibit vanishing and exploding gradients, making them (already in isolation) hard to optimize. Here, the loss function poses the bottleneck when training a deep neural network. We present Newton Losses, a method for improving the performance of existing hard to optimize losses by exploiting their second-order information via their empirical Fisher and Hessian matrices. Instead of training the neural network with second-order techniques, we only utilize the loss function's second-order information to replace it by a Newton Loss, while training the network with gradient descent.  This makes our method computationally efficient. We apply Newton Losses to eight differentiable algorithms for sorting and shortest-paths, achieving significant improvements for less-optimized differentiable algorithms, and consistent improvements, even for well-optimized differentiable algorithms.
Capturing the denoising effect of PCA via compression ratio
Authors: Chandra Sekhar Mukherjee, Nikhil Deorkar, Jiapeng Zhang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Principal component analysis (PCA) is one of the most fundamental tools in machine learning with broad use as a dimensionality reduction and denoising tool. In the later setting, while PCA is known to be effective at subspace recovery and is proven to aid clustering algorithms in some specific settings, its improvement of noisy data is still not well quantified in general. In this paper, we propose a novel metric called compression ratio to capture the effect of PCA on high-dimensional noisy data.We show that, for data with underlying community structure, PCA significantly reduces the distance of data points belonging to the same community while reducing inter-community distance relatively mildly. We explain this phenomenon through both theoretical proofs and experiments on real-world data. Building on this new metric, we design a straightforward algorithm that could be used to detect outliers. Roughly speaking, we argue that  points that have a  lower variance of compression ratio do not share a common signal with others (hence could be considered outliers).We provide theoretical justification for this simple outlier detection algorithm and use simulations to demonstrate that our method is competitive with popular outlier detection tools. Finally, we run experiments on real-world high-dimension noisy data (single-cell RNA-seq) to show that removing points from these datasets via our outlier detection method improves the accuracy of clustering algorithms. Our method is very competitive with popular outlier detection tools in this task.
Automated Multi-level Preference for MLLMs
Authors: Mengxi Zhang, Wenhao Wu, Yu Lu, Yuxin Song, Kang Rong, Huanjin Yao, Jianbo Zhao, Fanglong Liu, Haocheng Feng, Jingdong Wang, Yifan Sun
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Current multimodal Large Language Models (MLLMs) suffer from ''hallucination'', occasionally generating responses that are not grounded in the input images. To tackle this challenge, one promising path is to utilize reinforcement learning from human feedback (RLHF), which steers MLLMs towards learning superior responses while avoiding inferior ones. We rethink the common practice of using binary preferences (i.e., superior, inferior), and find that adopting multi-level preferences (e.g., superior, medium, inferior) is better for two benefits: 1) It narrows the gap between adjacent levels, thereby encouraging MLLMs to discern subtle differences. 2) It further integrates cross-level comparisons (beyond adjacent-level comparisons), thus providing a broader range of comparisons with hallucination examples. To verify our viewpoint, we present the Automated Multi-level Preference (AMP) framework for MLLMs. To facilitate this framework, we first develop an automated dataset generation pipeline that provides high-quality multi-level preference datasets without any human annotators. Furthermore, we design the Multi-level Direct Preference Optimization (MDPO) algorithm to robustly conduct complex multi-level preference learning. Additionally, we propose a new hallucination benchmark, MRHal-Bench. Extensive experiments across public hallucination and general benchmarks, as well as our MRHal-Bench, demonstrate the effectiveness of our proposed method. Code is available at https://github.com/takomc/amp.
What Matters in Graph Class Incremental Learning? An Information Preservation Perspective
Authors: Jialu Li, Yu Wang, Pengfei Zhu, Wanyu Lin, Qinghua Hu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Graph class incremental learning (GCIL) requires the model to classify emerging nodes of new classes while remembering old classes. Existing methods are designed to preserve effective information of old models or graph data to alleviate forgetting, but there is no clear theoretical understanding of what matters in information preservation. In this paper, we consider that present practice suffers from high semantic and structural shifts assessed by two devised shift metrics. We provide insights into information preservation in GCIL and find that maintaining graph information can preserve information of old models in theory to calibrate node semantic and graph structure shifts. We correspond graph information into low-frequency local-global information and high-frequency information in spatial domain. Based on the analysis, we propose a framework, Graph Spatial Information Preservation (GSIP). Specifically, for low-frequency information preservation, the old node representations obtained by inputting replayed nodes into the old model are aligned with the outputs of the node and its neighbors in the new model, and then old and new outputs are globally matched after pooling. For high-frequency information preservation, the new node representations are encouraged to imitate the near-neighbor pair similarity of old node representations. GSIP achieves a 10\% increase in terms of the forgetting metric compared to prior methods on large-scale datasets. Our framework can also seamlessly integrate existing replay designs. The code is available through https://github.com/Jillian555/GSIP.
LINGOLY: A Benchmark of Olympiad-Level Linguistic Reasoning Puzzles in Low Resource and Extinct Languages
Authors: Andrew Bean, Simi Hellsten, Harry Mayne, Jabez Magomere, Ethan A. Chi, Ryan Chi, Scott A. Hale, Hannah Rose Kirk
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: In this paper, we present the LingOly benchmark, a novel benchmark for advanced reasoning abilities in large language models. Using challenging Linguistic Olympiad puzzles, we evaluate (i) capabilities for in-context identification and generalisation of linguistic patterns in very low-resource or extinct languages, and (ii) abilities to follow complex task instructions. The LingOly benchmark covers more than 90 mostly low-resource languages, minimising issues of data contamination, and contains 1,133 problems across 6 formats and 5 levels of human difficulty. We assess performance with both direct accuracy and comparison to a no-context baseline to penalise memorisation. Scores from 11 state-of-the-art LLMs demonstrate the benchmark to be challenging, and models perform poorly on the higher difficulty problems. On harder problems, even the top model only achieved 38.7% accuracy, a 24.7% improvement over the no-context baseline. Large closed models typically outperform open models, and in general, the higher resource the language, the better the scores. These results indicate, in absence of memorisation, true multi-step out-of-domain reasoning remains a challenge for current language models.
Are High-Degree Representations Really Unnecessary in Equivariant Graph Neural Networks?
Authors: Jiacheng Cen, Anyi Li, Ning Lin, Yuxiang Ren, Zihe Wang, Wenbing Huang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Equivariant Graph Neural Networks (GNNs) that incorporate E(3) symmetry have achieved significant success in various scientific applications. As one of the most successful models, EGNN leverages a simple scalarization technique to perform equivariant message passing over only Cartesian vectors (i.e., 1st-degree steerable vectors), enjoying greater efficiency and efficacy compared to equivariant GNNs using higher-degree steerable vectors. This success suggests that higher-degree representations might be unnecessary. In this paper, we disprove this hypothesis by exploring the expressivity of equivariant GNNs on symmetric structures, including $k$-fold rotations and regular polyhedra. We theoretically demonstrate that equivariant GNNs will always degenerate to a zero function if the degree of the output representations is fixed to 1 or other specific values. Based on this theoretical insight, we propose HEGNN, a high-degree version of EGNN to increase the expressivity by incorporating high-degree steerable vectors while maintaining EGNN's efficiency through the scalarization trick. Our extensive experiments demonstrate that HEGNN not only aligns with our theoretical analyses on toy datasets consisting of symmetric structures, but also shows substantial improvements on more complicated datasets such as $N$-body and MD17. Our theoretical findings and empirical results potentially open up new possibilities for the research of equivariant GNNs.
Improving Decision Sparsity
Authors: Yiyang Sun, Tong Wang, Cynthia Rudin
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Sparsity is a central aspect of interpretability in machine learning. Typically, sparsity is measured in terms of the size of a model globally, such as the number of variables it uses. However, this notion of sparsity is not particularly relevant for decision making; someone subjected to a decision does not care about variables that do not contribute to the decision. In this work, we dramatically expand a notion of decision sparsity called the Sparse Explanation Value (SEV) so that its explanations are more meaningful. SEV considers movement along a hypercube towards a reference point. By allowing flexibility in that reference and by considering how distances along the hypercube translate to distances in feature space, we can derive sparser and more meaningful explanations for various types of function classes. We present cluster-based SEV and its variant tree-based SEV, introduce a method that improves credibility of explanations, and propose algorithms that optimize decision sparsity in machine learning models.
Cluster-Learngene: Inheriting Adaptive Clusters for Vision Transformers
Authors: Qiufeng Wang, Xu Yang, Fu Feng, Jing Wang, Xin Geng
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In recent years, the merging of vast datasets with powerful computational resources has led to the emergence of large pre-trained models in the field of deep learning. However, the common practices often overgeneralize the applicability of these models, overlooking the task-specific resource constraints. To mitigate this issue, we propose \textbf{Cluster-Learngene}, which effectively clusters critical internal modules from a large ancestry model and then inherits them to initialize descendant models of elastic scales. Specifically, based on the density characteristics of attention heads, our method adaptively clusters attention heads of each layer and position-wise feed-forward networks (FFNs) in the ancestry model as the learngene. Moreover, we introduce priority weight-sharing and learnable parameter transformations that expand the learngene to initialize descendant models of elastic scales. Through extensive experimentation, we demonstrate that Cluster-Learngene not only is more efficient compared to other initialization methods but also customizes models of elastic scales according to downstream task resources.
Multi-Instance Partial-Label Learning with Margin Adjustment
Authors: Wei Tang, Yin-Fang Yang, Zhaofei Wang, Weijia Zhang, Min-Ling Zhang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Multi-instance partial-label learning (MIPL) is an emerging learning framework where each training sample is represented as a multi-instance bag associated with a candidate label set. Existing MIPL algorithms often overlook the margins for attention scores and predicted probabilities, leading to suboptimal generalization performance. A critical issue with these algorithms is that the highest prediction probability of the classifier may appear on a non-candidate label. In this paper, we propose an algorithm named MIPLMA, i.e., Multi-Instance Partial-Label learning with Margin Adjustment, which adjusts the margins for attention scores and predicted probabilities. We introduce a margin-aware attention mechanism to dynamically adjust the margins for attention scores and propose a margin distributionloss to constrain the margins between the predicted probabilities on candidate and non-candidate label sets. Experimental results demonstrate the superior performance of MIPLMA over existing MIPL algorithms, as well as other well-established multi-instance learning algorithms and partial-label learning algorithms.
Geometric Exploitation for Indoor Panoramic Semantic Segmentation
Authors: Duc Cao Dinh, Seok Joon Kim, Kyusung Cho
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: PAnoramic Semantic Segmentation (PASS) is an important task in computer vision,as it enables semantic understanding of a 360° environment. Currently,most of existing works have focused on addressing the distortion issues in 2Dpanoramic images without considering spatial properties of indoor scene. Thisrestricts PASS methods in perceiving contextual attributes to deal with the ambiguitywhen working with monocular images. In this paper, we propose a novelapproach for indoor panoramic semantic segmentation. Unlike previous works,we consider the panoramic image as a composition of segment groups: oversampledsegments, representing planar structures such as floors and ceilings, andunder-sampled segments, representing other scene elements. To optimize eachgroup, we first enhance over-sampled segments by jointly optimizing with a densedepth estimation task. Then, we introduce a transformer-based context modulethat aggregates different geometric representations of the scene, combinedwith a simple high-resolution branch, it serves as a robust hybrid decoder forestimating under-sampled segments, effectively preserving the resolution of predictedmasks while leveraging various indoor geometric properties. Experimentalresults on both real-world (Stanford2D3DS, Matterport3D) and synthetic (Structured3D)datasets demonstrate the robustness of our framework, by setting newstate-of-the-arts in almost evaluations, The code and updated results are availableat: https://github.com/caodinhduc/verticalrelativedistance.