mtybilly/Instruct2DS huggingface dataset:
Amortized Planning with Large-Scale Transformers: A Case Study on Chess
Authors: Grégoire Delétang, Sourabh Medapati, Jordi Grau-Moya, Li Kevin Wenliang, Elliot Catt, John Reid, Cannada A. Lewis, Joel Veness, Tim Genewein Anian Ruoss
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: This paper uses chess, a landmark planning problem in AI, to assess transformers’ performance on a planning task where memorization is futile — even at a large scale. To this end, we release ChessBench, a large-scale benchmark dataset of 10 million chess games with legal move and value annotations (15 billion data points)  provided by Stockfish 16, the state-of-the-art chess engine. We train transformers with up to 270 million parameters on ChessBench via supervised learning and perform extensive ablations to assess the impact of dataset size, model size, architecture type, and different prediction targets (state-values, action-values, and behavioral cloning). Our largest models learn to predict action-values for novel boards quite accurately, implying highly non-trivial generalization. Despite performing no explicit search, our resulting chess policy solves challenging chess puzzles and achieves a surprisingly strong Lichess blitz Elo of 2895 against humans (grandmaster level). We also compare to Leela Chess Zero and AlphaZero (trained without supervision via self-play) with and without search. We show that, although a remarkably good approximation of Stockfish’s search-based algorithm can be distilled into large-scale transformers via supervised learning, perfect distillation is still beyond reach, thus making ChessBench well-suited for future research.
Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling
Authors: Michael Plainer, Rob Brekelmans, Chenru Duan, Frank Noé, Carla P. Gomes, Alán Aspuru-Guzik, Kirill Neklyudov Yuanqi Du
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Rare event sampling in dynamical systems is a fundamental problem arising in the natural sciences, which poses significant computational challenges due to an exponentially large space of trajectories. For settings where the dynamical system of interest follows a Brownian motion with known drift, the question of conditioning the process to reach a given endpoint or desired rare event is definitively answered by Doob's $h$-transform. However, the naive estimation of this transform is infeasible, as it requires simulating sufficiently many forward trajectories to estimate rare event probabilities. In this work, we propose a variational formulation of Doob's $h$-transform as an optimization problem over trajectories between a given initial point and the desired ending point. To solve this optimization, we propose a simulation-free training objective with a model parameterization that imposes the desired boundary conditions by design. Our approach significantly reduces the search space over trajectories and avoids expensive trajectory simulation and inefficient importance sampling estimators which are required in existing methods. We demonstrate the ability of our method to find feasible transition paths on real-world molecular simulation and protein folding tasks.
On the Impact of Feature Heterophily on Link Prediction with Graph Neural Networks
Authors: Gaotang Li, Yao-An Yang, Jing Zhu, Xuehao Cui, Danai Koutra Jiong Zhu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Heterophily, or the tendency of connected nodes in networks to have different class labels or dissimilar features, has been identified as challenging for many Graph Neural Network (GNN) models. While the challenges of applying GNNs for node classification when class labels display strong heterophily are well understood, it is unclear how heterophily affects GNN performance in other important graph learning tasks where class labels are not available. In this work, we focus on the link prediction task and systematically analyze the impact of heterophily in node features on GNN performance. We first introduce formal definitions of homophilic and heterophilic link prediction tasks, and present a theoretical framework that highlights the different optimizations needed for the respective tasks. We then analyze how different link prediction encoders and decoders adapt to varying levels of feature homophily and introduce designs for improved performance. Based on our definitions, we identify and analyze six real-world benchmarks spanning from homophilic to heterophilic link prediction settings, with graphs containing up to 30M edges. Our empirical analysis on a variety of synthetic and real-world datasets confirms our theoretical insights and highlights the importance of adopting learnable decoders and GNN encoders with ego- and neighbor-embedding separation in message passing for link prediction tasks beyond homophily.
Breaking the curse of dimensionality in structured density estimation
Authors: Wai Ming Tai, Bryon Aragam Robert A. Vandermeulen
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We consider the problem of estimating a structured multivariate density, subject to Markov conditions implied by an undirected graph. In the worst case, without Markovian assumptions, this problem suffers from the curse of dimensionality. Our main result shows how the curse of dimensionality can be avoided or greatly alleviated under the Markov property, and applies to arbitrary graphs. While existing results along these lines focus on sparsity or manifold assumptions, we introduce a new graphical quantity called ``graph resilience'' and show that it dictates the optimal sample complexity. Surprisingly, although one might expect the sample complexity of this problem to scale with local graph parameters such as the degree, this turns out not to be the case. Through explicit examples, we compute uniform deviation bounds and illustrate how the curse of dimensionality in density estimation can thus be circumvented. Notable examples where the rate improves substantially include sequential, hierarchical, and spatial data.
Zipper: Addressing Degeneracy in Algorithm-Agnostic Inference
Authors: Yinxu Jia, Guanghui Wang, Changliang Zou Geng Chen
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: The widespread use of black box prediction methods has sparked an increasing interest in algorithm/model-agnostic approaches for quantifying goodness-of-fit, with direct ties to specification testing, model selection and variable importance assessment. A commonly used framework involves defining a predictiveness criterion, applying a cross-fitting procedure to estimate the predictiveness, and utilizing the difference in estimated predictiveness between two models as the test statistic. However, even after standardization, the test statistic typically fails to converge to a non-degenerate distribution under the null hypothesis of equal goodness, leading to what is known as the degeneracy issue. To addresses this degeneracy issue, we present a simple yet effective device, Zipper. It draws inspiration from the strategy of additional splitting of testing data, but encourages an overlap between two testing data splits in predictiveness evaluation. Zipper binds together the two overlapping splits using a slider parameter that controls the proportion of overlap. Our proposed test statistic follows an asymptotically normal distribution under the null hypothesis for any fixed slider value, guaranteeing valid size control while enhancing power by effective data reuse. Finite-sample experiments demonstrate that our procedure, with a simple choice of the slider, works well across a wide range of settings.
Adaptive Exploration for Data-Efficient General Value Function Evaluations
Authors: Josiah P. Hanna, Doina Precup Arushi Jain
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: General Value Functions (GVFs) (Sutton et al., 2011) represent predictive knowledge in reinforcement learning. Each GVF computes the expected return for a given policy, based on a unique reward. Existing methods relying on fixed behavior policies or pre-collected data often face data efficiency issues when learning multiple GVFs in parallel using off-policy methods. To address this, we introduce GVFExplorer, which adaptively learns a single behavior policy that efficiently collects data for evaluating multiple GVFs in parallel. Our method optimizes the behavior policy by minimizing the total variance in return across GVFs, thereby reducing the required environmental interactions. We use an existing temporal-difference-style variance estimator to approximate the return variance. We prove that each behavior policy update decreases the overall mean squared error in GVF predictions. We empirically show our method's performance in tabular and nonlinear function approximation settings, including Mujoco environments, with stationary and non-stationary reward signals, optimizing data usage and reducing prediction errors across multiple GVFs.
Benchmarking PtO and PnO Methods in the Predictive Combinatorial Optimization Regime
Authors: Hang Ruan, Runzhong Wang, Yang Li, Yang Wang, Lei Chen, Junchi Yan Haoyu Geng
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Predictive combinatorial optimization, where the parameters of combinatorial optimization (CO) are unknown at the decision-making time, is the precise modeling of many real-world applications, including energy cost-aware scheduling and budget allocation on advertising. Tackling such a problem usually involves a prediction model and a CO solver. These two modules are integrated into the predictive CO pipeline following two design principles: ''Predict-then-Optimize (PtO)'', which learns predictions by supervised training and subsequently solves CO using predicted coefficients, while the other, named ''Predict-and-Optimize (PnO)'', directly optimizes towards the ultimate decision quality and claims to yield better decisions than traditional PtO approaches. However, there lacks a systematic benchmark of both approaches, including the specific design choices at the module level, as well as an evaluation dataset that covers representative real-world scenarios. To this end, we develop a modular framework to benchmark 11 existing PtO/PnO methods on 8 problems, including a new industrial dataset for combinatorial advertising that will be released. Our study shows that PnO approaches are better than PtO on 7 out of 8 benchmarks, but there is no silver bullet found for the specific design choices of PnO. A comprehensive categorization of current approaches and integration of typical scenarios are provided under a unified benchmark. Therefore, this paper could serve as a comprehensive benchmark for future PnO approach development and also offer fast prototyping for application-focused development. The code is available at \url{https://github.com/Thinklab-SJTU/PredictiveCO-Benchmark}.
The Poisson Midpoint Method for Langevin Dynamics:  Provably Efficient Discretization for Diffusion Models
Authors: Dheeraj Nagaraj Saravanan Kandasamy
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Langevin Dynamics is a Stochastic Differential Equation (SDE) central to sampling and generative modeling and is implemented via time discretization. Langevin Monte Carlo (LMC), based on the Euler-Maruyama discretization, is the simplest and most studied algorithm. LMC can suffer from slow convergence - requiring a large number of steps of small step-size to obtain good quality samples. This becomes stark in the case of diffusion models where a large number of steps gives the best samples, but the quality degrades rapidly with smaller number of steps. Randomized Midpoint Method has been recently proposed as a better discretization of Langevin dynamics for sampling from strongly log-concave distributions. However, important applications such as diffusion models involve non-log concave densities and contain time varying drift. We propose its variant, the Poisson Midpoint Method, which approximates a small step-size LMC with large step-sizes. We prove that this can obtain a quadratic speed up of LMC under very weak assumptions. We apply our method to diffusion models for image generation and show that it maintains the quality of DDPM with 1000 neural network calls with just 50-80 neural network calls and outperforms ODE based methods with similar compute.
Dual Risk Minimization: Towards Next-Level Robustness in Fine-tuning Zero-Shot Models
Authors: Weiyan Xie, Yongxiang Huang, Didan Deng, Lanqing Hong, Zhenguo Li, Ricardo Silva, Nevin L. Zhang Kaican Li
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Fine-tuning foundation models often compromises their robustness to distribution shifts. To remedy this, most robust fine-tuning methods aim to preserve the pre-trained features. However, not all pre-trained features are robust and those methods are largely indifferent to which ones to preserve. We propose dual risk minimization (DRM), which combines empirical risk minimization with worst-case risk minimization, to better preserve the core features of downstream tasks. In particular, we utilize core-feature descriptions generated by LLMs to induce core-based zero-shot predictions which then serve as proxies to estimate the worst-case risk. DRM balances two crucial aspects of model robustness: expected performance and worst-case performance, establishing a new state of the art on various real-world benchmarks. DRM significantly improves the out-of-distribution performance of CLIP ViT-L/14@336 on ImageNet (75.9$\to$77.1), WILDS-iWildCam (47.1$\to$51.8), and WILDS-FMoW (50.7$\to$53.1); opening up new avenues for robust fine-tuning. Our code is available at https://github.com/vaynexie/DRM.
Language Generation in the Limit
Authors: Sendhil Mullainathan Jon Kleinberg
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Although current large language models are complex, the most basic specifications of the underlying language generation problem itself are simple to state: given a finite set of training samples from an unknown language, produce valid new strings from the language that don't already appear in the training data. Here we ask what we can conclude about language generation using only this specification, without further assumptions. In particular, suppose that an adversary enumerates the strings of an unknown target language L that is known only to come from one of a possibly infinite list of candidates. A computational agent is trying to learn to generate from this language; we say that the agent generates from $L$ in the limit if after some finite point in the enumeration of $L$, the agent is able to produce new elements that come exclusively from $L$ and that have not yet been presented by the adversary. Our main result is that there is an agent that is able to generate in the limit for every countable list of candidate languages. This contrasts dramatically with negative results due to Gold and Angluin in a well-studied model of language learning where the goal is to identify an unknown language from samples; the difference between these results suggests that identifying a language is a fundamentally different problem than generating from it.
Model Decides How to Tokenize: Adaptive DNA Sequence Tokenization with MxDNA
Authors: Peng Ye, Yuchen Ren, Weiqiang Bai, Chaoqi Liang, Xinzhu Ma, Nanqing Dong, Wanli Ouyang Lifeng Qiao
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Foundation models have made significant strides in understanding the genomic language of DNA sequences. However, previous models typically adopt the tokenization methods designed for natural language, which are unsuitable for DNA sequences due to their unique characteristics. In addition, the optimal approach to tokenize DNA remains largely under-explored, and may not be intuitively understood by humans even if discovered. To address these challenges, we introduce MxDNA, a novel framework where the model autonomously learns an effective DNA tokenization strategy through gradient decent. MxDNA employs a sparse Mixture of Convolution Experts coupled with a deformable convolution to model the tokenization process, with the discontinuous, overlapping, and ambiguous nature of meaningful genomic segments explicitly considered. On Nucleotide Transformer Benchmarks and Genomic Benchmarks, MxDNA demonstrates superior performance to existing methods with less pretraining data and time, highlighting its effectiveness. Finally, we show that MxDNA learns unique tokenization strategy distinct to those of previous methods and captures genomic functionalities at a token level during self-supervised pretraining. Our MxDNA aims to provide a new perspective on DNA tokenization, potentially offering broad applications in various domains and yielding profound insights. Code is available at https://github.com/qiaoqiaoLF/MxDNA.
Provably and Practically Efficient Adversarial Imitation Learning with General Function Approximation
Authors: Zhilong Zhang, Ruishuo Chen, Yihao Sun, Yang Yu Tian Xu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: As a prominent category of imitation learning methods, adversarial imitation learning (AIL) has garnered significant practical success powered by neural network approximation. However, existing theoretical studies on AIL are primarily limited to simplified scenarios such as tabular and linear function approximation and involve complex algorithmic designs that hinder practical implementation, highlighting a gap between theory and practice. In this paper, we explore the theoretical underpinnings of online AIL with general function approximation. We introduce a new method called optimization-based AIL (OPT-AIL), which centers on performing online optimization for reward functions and optimism-regularized Bellman error minimization for Q-value functions. Theoretically, we prove that OPT-AIL achieves polynomial expert sample complexity and interaction complexity for learning near-expert policies. To our best knowledge, OPT-AIL is the first provably efficient AIL method with general function approximation. Practically, OPT-AIL only requires the approximate optimization of two objectives, thereby facilitating practical implementation. Empirical studies demonstrate that OPT-AIL outperforms previous state-of-the-art deep AIL methods in several challenging tasks.
EGonc : Energy-based Open-Set Node Classification with substitute Unknowns
Authors: Zelin Shi, Shirui Pan, Junyang Chen, Huisi Wu, Xiaojun Chen Qin Zhang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Open-set Classification (OSC) is a critical requirement for safely deploying machine learning models in the open world, which aims to classify samples from known classes and reject samples from out-of-distribution (OOD). Existing methods exploit the feature space of trained network and attempt at estimating the uncertainty in the predictions.However, softmax-based neural networks are found to be overly confident in their predictions even on data they have never seen before andthe immense diversity of the OOD examples also makes such methods fragile.To this end, we follow the idea of estimating the underlying density of the training data to decide whether a given input is close to the in-distribution (IND) data and adopt Energy-based models (EBMs) as density estimators. A novel energy-based generative open-set node classification method, \textit{EGonc}, is proposed to achieve open-set graph learning. Specifically, we generate substitute unknowns to mimic the distribution of real open-set samples firstly, based on the information of graph structures. Then, an additional energy logit representing the virtual OOD class is learned from the residual of the feature against the principal space, and matched with the original logits by a constant scaling. This virtual logit serves as the indicator of OOD-ness. EGonc has nice theoretical properties that guarantee an overall distinguishable margin between the detection scores for IND and OOD samples. Comprehensive experimental evaluations of EGonc also demonstrate its superiority.
Latent Functional Maps: a spectral framework for representation alignment
Authors: Marco Pegoraro, Valentino Maiorca, Francesco Locatello, Emanuele Rodolà Marco Fumero
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Neural models learn data representations that lie on low-dimensional manifolds, yet modeling the relation between these representational spaces is an ongoing challenge.By integrating spectral geometry principles into neural modeling, we show that this problem can be better addressed in the functional domain, mitigating complexity, while enhancing interpretability and performances on downstream tasks. To this end, we introduce a multi-purpose framework to the representation learning community, which allows to: (i) compare different spaces in an interpretable way and measure their intrinsic similarity; (ii) find correspondences between them, both in unsupervised and weakly supervised settings, and (iii) to effectively transfer representations between distinct spaces.We validate our framework on various applications, ranging from stitching to retrieval tasks, and on multiple modalities, demonstrating that Latent Functional Maps can serve as a swiss-army knife for representation alignment.
Learning Neural Contracting Dynamics: Extended Linearization and Global Guarantees
Authors: Alexander Davydov, Deniz Lapsekili, Ambuj K. Singh, Francesco Bullo Sean Jaffe
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Global stability and robustness guarantees in learned dynamical systems are essential to ensure well-behavedness of the systems in the face of uncertainty. We present Extended Linearized Contracting Dynamics (ELCD), the first neural network-based dynamical system with global contractivity guarantees in arbitrary metrics. The key feature of ELCD is a parametrization of the extended linearization of the nonlinear vector field. In its most basic form, ELCD is guaranteed to be (i) globally exponentially stable, (ii) equilibrium contracting, and (iii) globally contracting with respect to some metric. To allow for contraction with respect to more general metrics in the data space, we train diffeomorphisms between the data space and a latent space and enforce contractivity in the latent space, which ensures global contractivity in the data space. We demonstrate the performance of ELCD on the high dimensional LASA, multi-link pendulum, and Rosenbrock datasets.
Just Add $100 More: Augmenting Pseudo-LiDAR Point Cloud for Resolving Class-imbalance Problem
Authors: Siyeong Lee, Jinkyu Kim, Namil Kim Mincheol Chang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Typical LiDAR-based 3D object detection models are trained with real-world data collection, which is often imbalanced over classes.To deal with it, augmentation techniques are commonly used, such as copying ground truth LiDAR points and pasting them into scenes.However, existing methods struggle with the lack of sample diversity for minority classes and the limitation of suitable placement.In this work, we introduce a novel approach that utilizes pseudo LiDAR point clouds generated from low-cost miniatures or real-world videos, which is called Pseudo Ground Truth augmentation (PGT-Aug).PGT-Aug involves three key steps: (i) volumetric 3D instance reconstruction using a 2D-to-3D view synthesis model, (ii) object-level domain alignment with LiDAR intensity simulation, and (iii) a hybrid context-aware placement method from ground and map information. We demonstrate the superiority and generality of our method through performance improvements in extensive experiments conducted on popular benchmarks, i.e., nuScenes, KITTI, and Lyft, especially for the datasets with large domain gaps captured by different LiDAR configurations.The project webpage is https://just-add-100-more.github.io.
A Novel Unified Architecture for Low-Shot Counting by Detection and Segmentation
Authors: Alan Lukežič, Vitjan Zavrtanik, Matej Kristan Jer Pelhan
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Low-shot object counters estimate the number of objects in an image using few or no annotated exemplars. Objects are localized by matching them to prototypes, which are constructed by unsupervised image-wide object appearance aggregation.Due to potentially diverse object appearances, the existing approaches often lead to overgeneralization and false positive detections.Furthermore, the best-performing methods train object localization by a surrogate loss, that predicts a unit Gaussian at each object center. This loss is sensitive to annotation error, hyperparameters and does not directly optimize the detection task, leading to suboptimal counts.We introduce GeCo, a novel low-shot counter that achieves accurate object detection, segmentation, and count estimation in a unified architecture.GeCo robustly generalizes the prototypes across objects appearances through a novel dense object query formulation. In addition, a novel counting loss is proposed, that directly optimizes the detection task and avoids the issues of the standard surrogate loss. GeCo surpasses the leading few-shot detection-based counters by $\sim$25\% in the total count MAE, achieves superior detection accuracy and sets a new solid state-of-the-art result across all low-shot counting setups. The code will be available on GitHub.
cPAPERS: A Dataset of Situated and Multimodal Interactive Conversations in Scientific Papers
Authors: Jin Xu, William Gay, Christopher Richardson, Larry Heck Anirudh Sundar
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: An emerging area of research in situated and multimodal interactive conversations (SIMMC) includes interactions in scientific papers. Since scientific papers are primarily composed of text, equations, figures, and tables, SIMMC methods must be developed specifically for each component to support the depth of inquiry and interactions required by research scientists.      This work introduces $Conversational Papers$ (cPAPERS), a dataset of conversational question-answer pairs from reviews of academic papers grounded in these paper components and their associated references from scientific documents available on arXiv. We present a data collection strategy to collect these question-answer pairs from OpenReview and associate them with contextual information from $LaTeX$ source files. Additionally, we present a series of baseline approaches utilizing Large Language Models (LLMs) in both zero-shot and fine-tuned configurations to address the cPAPERS dataset.
RouterDC: Query-Based Router by Dual Contrastive Learning for Assembling Large Language Models
Authors: Weisen Jiang, Baijiong Lin, James T. Kwok, Yu Zhang Shuhao Chen
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Recent works show that assembling multiple off-the-shelf large language models (LLMs) can harness their complementary abilities. To achieve this, routing is a promising method, which learns a router to select the most suitable LLM for each query. However, existing routing models are ineffective when multiple LLMs perform well for a query. To address this problem, in this paper, we propose a method called query-based Router by Dual Contrastive learning (RouterDC). The RouterDC model, which consists of an encoder and LLM embeddings, is trained by two proposed contrastive losses (sample-LLM and sample-sample losses). Experimental results show that RouterDC is effective in assembling LLMs and largely outperforms individual top-performing LLMs as well as existing routing methods on both in-distribution (+2.76\%) and out-of-distribution (+1.90\%) tasks. The source code is available at https://github.com/shuhao02/RouterDC.
Terra: A Multimodal Spatio-Temporal Dataset Spanning the Earth
Authors: Xixuan Hao, Yuankai Wu, Yuxuan Liang Wei Chen
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Since the inception of our planet, the meteorological environment, as reflected through spatio-temporal data, has always been a fundamental factor influencing human life, socio-economic progress, and ecological conservation. A comprehensive exploration of this data is thus imperative to gain a deeper understanding and more accurate forecasting of these environmental shifts. Despite the success of deep learning techniques within the realm of spatio-temporal data and earth science, existing public datasets are beset with limitations in terms of spatial scale, temporal coverage, and reliance on limited time series data. These constraints hinder their optimal utilization in practical applications. To address these issues, we introduce Terra, a multimodal spatio-temporal dataset spanning the earth. This dataset encompasses hourly time series data from 6,480,000 grid areas worldwide over the past 45 years, while also incorporating multimodal spatial supplementary information including geo-images and explanatory text. Through a detailed data analysis and evaluation of existing deep learning models within earth sciences, utilizing our constructed dataset. we aim to provide valuable opportunities for enhancing future research in spatio-temporal data mining, thereby advancing towards more spatio-temporal general intelligence. Our source code and data can be accessed at https://github.com/CityMind-Lab/NeurIPS24-Terra.
OneBit: Towards Extremely Low-bit Large Language Models
Authors: Xu Han, Zonghan Yang, Shuo Wang, Qingfu Zhu, Zhiyuan Liu, Weidong Liu, Wanxiang Che Yuzhuang Xu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Model quantification uses low bit-width values to represent the weight matrices of existing models to be quantized, which is a promising approach to reduce both storage and computational overheads of deploying highly anticipated LLMs. However, current quantization methods suffer severe performance degradation when the bit-width is extremely reduced, and thus focus on utilizing 4-bit or 8-bit values to quantize models. This paper boldly quantizes the weight matrices of LLMs to 1-bit, paving the way for the extremely low bit-width deployment of LLMs. For this target, we introduce a 1-bit model compressing framework named OneBit, including a novel 1-bit parameter representation method to better quantize LLMs as well as an effective parameter initialization method based on matrix decomposition to improve the convergence speed of the quantization framework. Sufficient experimental results indicate that OneBit achieves good performance (at least 81% of the non-quantized performance on LLaMA models) with robust training processes when only using 1-bit weight matrices.
Chain-of-Thought Reasoning Without Prompting
Authors: Denny Zhou Xuezhi Wang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In enhancing the reasoning capabilities of large language models (LLMs), prior research primarily focuses on specific prompting techniques such as few-shot or zero-shot chain-of-thought (CoT) prompting. These methods, while effective, often involve manually intensive prompt engineering. Our study takes a novel approach by asking: Can LLMs reason effectively without any prompting? Our findings reveal that, intriguingly, CoT reasoning paths can be elicited from pre-trained LLMs by simply altering the \textit{decoding} process. Rather than conventional greedy decoding, we investigate the top-$k$ alternative tokens, uncovering that CoT paths are frequently inherent in these sequences. This approach not only bypasses the confounders of prompting but also allows us to assess the LLMs' \textit{intrinsic} reasoning abilities. Moreover, we observe that the presence of a CoT in the decoding path correlates with a higher confidence in the model's decoded answer. This confidence metric effectively differentiates between CoT and non-CoT paths. Extensive empirical studies on various reasoning benchmarks show that the proposed CoT-decoding effectively elicits reasoning capabilities from language models, which were previously obscured by standard greedy decoding.
Slack-Free Spiking Neural Network Formulation for Hypergraph Minimum Vertex Cover
Authors: Anh-Dzung Doan, Zhipeng Cai, Tat-Jun Chin Tam Ngoc-Bang Nguyen
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Neuromorphic computers open up the potential of energy-efficient computation using spiking neural networks (SNN), which consist of neurons that exchange spike-based information asynchronously. In particular, SNNs have shown promise in solving combinatorial optimization. Underpinning the SNN methods is the concept of energy minimization of an Ising model, which is closely related to quadratic unconstrained binary optimization (QUBO). Thus, the starting point for many SNN methods is reformulating the target problem as QUBO, then executing an SNN-based QUBO solver. For many combinatorial problems, the reformulation entails introducing penalty terms, potentially with slack variables, that implement feasibility constraints in the QUBO objective. For more complex problems such as hypergraph minimum vertex cover (HMVC), numerous slack variables are introduced which drastically increase the search domain and reduce the effectiveness of the SNN solver. In this paper, we propose a novel SNN formulation for HMVC. Rather than using penalty terms with slack variables, our SNN architecture introduces additional spiking neurons with a constraint checking and correction mechanism that encourages convergence to feasible solutions. In effect, our method obviates the need for reformulating HMVC as QUBO. Experiments on neuromorphic hardware show that our method consistently yielded high quality solutions for HMVC on real and synthetic instances where the SNN-based QUBO solver often failed, while consuming measurably less energy than global solvers on CPU.
Federated Model Heterogeneous Matryoshka Representation Learning
Authors: Han Yu, Chao Ren, Gang Wang, Xiaoguang Liu, Xiaoxiao Li Liping Yi
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Model heterogeneous federated learning (MHeteroFL) enables FL clients to collaboratively train models with heterogeneous structures in a distributed fashion. However, existing MHeteroFL methods rely on training loss to transfer knowledge between the client model and the server model, resulting in limited knowledge exchange. To address this limitation, we propose the **Fed**erated model heterogeneous **M**atryoshka **R**epresentation **L**earning (**FedMRL**) approach for supervised learning tasks. It adds an auxiliary small homogeneous model shared by clients with heterogeneous local models. (1) The generalized and personalized representations extracted by the two models' feature extractors are fused by a personalized lightweight representation projector. This step enables representation fusion to adapt to local data distribution. (2) The fused representation is then used to construct Matryoshka representations with multi-dimensional and multi-granular embedded representations learned by the global homogeneous model header and the local heterogeneous model header. This step facilitates multi-perspective representation learning and improves model learning capability. Theoretical analysis shows that FedMRL achieves a $O(1/T)$ non-convex convergence rate. Extensive experiments on benchmark datasets demonstrate its superior model accuracy with low communication and computational costs compared to seven state-of-the-art baselines. It achieves up to 8.48% and 24.94% accuracy improvement compared with the state-of-the-art and the best same-category baseline, respectively.
MaskFactory: Towards High-quality Synthetic Data Generation for Dichotomous Image Segmentation
Authors: YD Chen, Shengtao Lou, Fahad Shahbaz Khan, Xiaogang Jin, Deng-Ping Fan Haotian Qian
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Dichotomous Image Segmentation (DIS) tasks require highly precise annotations, and traditional dataset creation methods are labor intensive, costly, and require extensive domain expertise. Although using synthetic data for DIS is a promising solution to these challenges, current generative models and techniques struggle with the issues of scene deviations, noise-induced errors, and limited training sample variability. To address these issues, we introduce a novel approach, Mask Factory, which provides a scalable solution for generating diverse and precise datasets, markedly reducing preparation time and costs. We first introduce a general mask editing method that combines rigid and non-rigid editing techniques to generate high-quality synthetic masks. Specially, rigid editing leverages geometric priors from diffusion models to achieve precise viewpoint transformations under zero-shot conditions, while non-rigid editing employs adversarial training and self-attention mechanisms for complex, topologically consistent modifications. Then, we generate pairs of high-resolution image and accurate segmentation mask using a multi-conditional control generation method. Finally, our experiments on the widely-used DIS5K dataset benchmark demonstrate superior performance in quality and efficiency compared to existing methods. The code is available at https://qian-hao-tian.github.io/MaskFactory/.
Unveiling Induction Heads: Provable Training Dynamics and Feature Learning in Transformers
Authors: Heejune Sheen, Tianhao Wang, Zhuoran Yang Siyu Chen
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In-context learning (ICL) is a cornerstone of large language model (LLM) functionality, yet its theoretical foundations remain elusive due to the complexity of transformer architectures. In particular, most existing work only theoretically explains how the attention mechanism facilitates ICL under certain data models. It remains unclear how the other building blocks of the transformer contribute to ICL. To address this question, we study how a two-attention-layer transformer is trained to perform ICL on $n$-gram Markov chain data, where each token in the Markov chain statistically depends on the previous n tokens. We analyze a sophisticated transformer model featuring relative positional embedding, multi-head softmax attention,  and a feed-forward layer with normalization. We prove that the gradient flow with respect to a cross-entropy ICL loss converges to a limiting model that performs a generalized version of the "induction head" mechanism with a learned feature, resulting from the congruous contribution of all the building blocks. Specifically, the first attention layer acts as a copier, copying past tokens within a given window to each position, and the feed-forward network with normalization acts as a selector that generates a feature vector by only looking at informationally relevant parents from the window. Finally, the second attention layer is a classifier thatcompares these features with the feature at the output position, and uses the resulting similarity scores to generate the desired output. Our theory is further validated by simulation experiments.
Optimal Top-Two Method for Best Arm Identification and Fluid Analysis
Authors: Sandeep Juneja, Shubhada Agrawal Agniv Bandyopadhyay
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Top-2 methods have become popular in solving the best arm identification (BAI) problem. The best arm, or the arm with the largest mean amongst finitely many, is identified through an algorithm that at any sequential step independently pulls the empirical best arm, with a fixed probability $\beta$, and pulls the best challenger arm otherwise. The probability of incorrect selection is guaranteed to lie below a specified $\delta>0$. Information theoretic lower bounds on sample complexity are well known for BAI problem and are matched asymptotically as $\delta\to 0$ by computationally demanding plug-in methods. The above top 2 algorithm for any $\beta\in(0, 1)$ has sample complexity within a constant of the lower bound. However, determining the optimal β that matches the lower bound has proven difficult. In this paper, we address this and propose an optimal top-2 type algorithm. We consider a function of allocations anchored at a threshold. If it exceeds the threshold then the algorithm samples the empirical best arm. Otherwise, it samples the challenger arm. We show that the proposed algorithm is optimal as $\delta\to 0$. Our analysis relies on identifying a limiting fluid dynamics of allocations that satisfy a series of ordinary differential equations pasted together and that describe the asymptotic path followed by our algorithm. We rely on the implicit function theorem to show existence and uniqueness of these fluid ode’s and to show that the proposed algorithm remains close to the ode solution.
Training Data Attribution via Approximate Unrolling
Authors: Wu Lin, Jonathan Lorraine, Roger Grosse Juhan Bae
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Many training data attribution (TDA) methods aim to estimate how a model's behavior would change if one or more data points were removed from the training set. Methods based on implicit differentiation, such as influence functions, can be made computationally efficient, but fail to account for underspecification, the implicit bias of the optimization algorithm, or multi-stage training pipelines. By contrast, methods based on unrolling address these issues but face scalability challenges. In this work, we connect the implicit-differentiation-based and unrolling-based approaches and combine their benefits by introducing Source, an approximate unrolling-based TDA method that is computed using an influence-function-like formula. While being computationally efficient compared to unrolling-based approaches, Source is suitable in cases where implicit-differentiation-based approaches struggle, such as in non-converged models and multi-stage training pipelines. Empirically, Source outperforms existing TDA techniques in counterfactual prediction, especially in settings where implicit-differentiation-based approaches fall short.
Parsimony or Capability? Decomposition Delivers Both in Long-term Time Series Forecasting
Authors: Feiyang Ye, Du Yin, Xuan Song, Ivor Tsang, Hui Xiong Jinliang Deng
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Long-term time series forecasting (LTSF) represents a critical frontier in time series analysis, characterized by extensive input sequences, as opposed to the shorter spans typical of traditional approaches. While longer sequences inherently offer richer information for enhanced predictive precision, prevailing studies often respond by escalating model complexity. These intricate models can inflate into millions of parameters, resulting in prohibitive parameter scales. Our study demonstrates, through both theoretical and empirical evidence, that decomposition is key to containing excessive model inflation while achieving uniformly superior and robust results across various datasets. Remarkably, by tailoring decomposition to the intrinsic dynamics of time series data, our proposed model outperforms existing benchmarks, using over 99\% fewer parameters than the majority of competing methods. Through this work, we aim to unleash the power of a restricted set of parameters by capitalizing on domain characteristics—a timely reminder that in the realm of LTSF, bigger is not invariably better. The code is available at \url{https://anonymous.4open.science/r/SSCNN-321D/}.
The Impact of Geometric Complexity on Neural Collapse in Transfer Learning
Authors: Benoit Dherin, Javier Gonzalvo Michael Munn
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Many of the recent advances in computer vision and language models can be attributed to the success of transfer learning via the pre-training of large foundation models. However, a theoretical framework which explains this empirical success is incomplete and remains an active area of research. Flatness of the loss surface and neural collapse have recently emerged as useful pre-training metrics which shed light on the implicit biases underlying pre-training. In this paper, we explore the geometric complexity of a model's learned representations as a fundamental mechanism that relates these two concepts. We show through experiments and theory that mechanisms which affect the geometric complexity of the pre-trained network also influence the neural collapse. Furthermore, we show how this effect of the geometric complexity generalizes to the neural collapse of new classes as well, thus encouraging better performance on downstream tasks, particularly in the few-shot setting.
Smoothed Energy Guidance: Guiding Diffusion Models with Reduced Energy Curvature of Attention
Authors: Susung Hong
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Conditional diffusion models have shown remarkable success in visual content generation, producing high-quality samples across various domains, largely due to classifier-free guidance (CFG). Recent attempts to extend guidance to unconditional models have relied on heuristic techniques, resulting in suboptimal generation quality and unintended effects. In this work, we propose Smoothed Energy Guidance (SEG), a novel training- and condition-free approach that leverages the energy-based perspective of the self-attention mechanism to enhance image generation. By defining the energy of self-attention, we introduce a method to reduce the curvature of the energy landscape of attention and use the output as the unconditional prediction. Practically, we control the curvature of the energy landscape by adjusting the Gaussian kernel parameter while keeping the guidance scale parameter fixed. Additionally, we present a query blurring method that is equivalent to blurring the entire attention weights without incurring quadratic complexity in the number of tokens. In our experiments, SEG achieves a Pareto improvement in both quality and the reduction of side effects. The code is available at https://github.com/SusungHong/SEG-SDXL.