NeurIPS 2024 Papers

Multi-block minimax bilevel optimization has been studied recently due to its great potential in multi-task learning, robust machine learning, and few-shot learning. However, due to the complex three-level optimization structure, existing algorithms often suffer from issues such as high computing costs due to the second-order model derivatives or high memory consumption in storing all blocks' parameters. In this paper, we tackle these challenges by proposing two novel fully first-order algorithms named FOSL and MemCS. FOSL features a fully single-loop structure by updating all three variables simultaneously, and MemCS is a memory-efficient double-loop algorithm with cold-start initialization. We provide a comprehensive convergence analysis for both algorithms under full and partial block participation, and show that their sample complexities match or outperform those of the same type of methods in standard bilevel optimization. We evaluate our methods in two applications: the recently proposed multi-task deep AUC maximization and a novel rank-based robust meta-learning. Our methods consistently improve over existing methods with better performance over various datasets.

Safety alignment is crucial to ensure that large language models (LLMs) behave in ways that align with human preferences and prevent harmful actions during inference. However, recent studies show that the alignment can be easily compromised through finetuning with only a few adversarially designed training examples. We aim to measure the risks in finetuning LLMs through navigating the LLM safety landscape. We discover a new phenomenon observed universally in the model parameter space of popular open-source LLMs, termed as “safety basin”: random perturbations to model weights maintain the safety level of the original aligned model within its local neighborhood. However, outside this local region, safety is fully compromised, exhibiting a sharp, step-like drop. This safety basin contrasts sharply with the LLM capability landscape, where model performance peaks at the origin and gradually declines as random perturbation increases. Our discovery inspires us to propose the new VISAGE safety metric that measures the safety in LLM finetuning by probing its safety landscape. Visualizing the safety landscape of the aligned model enables us to understand how finetuning compromises safety by dragging the model away from the safety basin. The LLM safety landscape also highlights the system prompt’s critical role in protecting a model, and that such protection transfers to its perturbed variants within the safety basin. These observations from our safety landscape research provide new insights for future work on LLM safety community. Our code is publicly available at https://github.com/ShengYun-Peng/llm-landscape.

Surface electromyography (sEMG) based gesture recognition offers a natural and intuitive interaction modality for wearable devices. Despite significant advancements in sEMG-based gesture recognition models, existing methods often suffer from high computational latency and increased energy consumption. Additionally, the inherent instability of sEMG signals, combined with their sensitivity to distribution shifts in real-world settings, compromises model robustness. To tackle these challenges, we propose a novel SpGesture framework based on Spiking Neural Networks, which possesses several unique merits compared with existing methods: (1) Robustness: By utilizing membrane potential as a memory list, we pioneer the introduction of Source-Free Domain Adaptation into SNN for the first time. This enables SpGesture to mitigate the accuracy degradation caused by distribution shifts. (2) High Accuracy: With a novel Spiking Jaccard Attention, SpGesture enhances the SNNs' ability to represent sEMG features, leading to a notable rise in system accuracy. To validate SpGesture's performance, we collected a new sEMG gesture dataset which has different forearm postures, where SpGesture achieved the highest accuracy among the baselines ($89.26\%$). Moreover, the actual deployment on the CPU demonstrated a latency below 100ms, well within real-time requirements. This impressive performance showcases SpGesture's potential to enhance the applicability of sEMG in real-world scenarios. The code is available at https://github.com/guoweiyu/SpGesture/.

As with many other problems, real-world regression is plagued by the presence of noisy labels, an inevitable issue that demands our attention. Fortunately, much real-world data often exhibits an intrinsic property of continuously ordered correlations between labels and features, where data points with similar labels are also represented with closely related features. In response, we propose a novel approach named ConFrag, where we collectively model the regression data by transforming them into disjoint yet contrasting fragmentation pairs. This enables the training of more distinctive representations, enhancing the ability to select clean samples. Our ConFrag framework leverages a mixture of neighboring fragments to discern noisy labels through neighborhood agreement among expert feature extractors. We extensively perform experiments on four newly curated benchmark datasets of diverse domains, including age prediction, price prediction, and music production year estimation. We also introduce a metric called Error Residual Ratio (ERR) to better account for varying degrees of label noise. Our approach consistently outperforms fourteen state-of-the-art baselines, being robust against symmetric and random Gaussian label noise.

Recently, federated multi-view clustering (FedMVC) has emerged to explore cluster structures in multi-view data distributed on multiple clients. Many existing approaches tend to assume that clients are isomorphic and all of them belong to either single-view clients or multi-view clients. While these methods have succeeded, they may encounter challenges in practical FedMVC scenarios involving heterogeneous hybrid views, where a mixture of single-view and multi-view clients exhibit varying degrees of heterogeneity. In this paper, we propose a novel FedMVC framework, which concurrently addresses two challenges associated with heterogeneous hybrid views, i.e., client gap and view gap. To address the client gap, we design a local-synergistic contrastive learning approach that helps single-view clients and multi-view clients achieve consistency for mitigating heterogeneity among all clients. To address the view gap, we develop a global-specific weighting aggregation method, which encourages global models to learn complementary features from hybrid views. The interplay between local-synergistic contrastive learning and global-specific weighting aggregation mutually enhances the exploration of the data cluster structures distributed on multiple clients. Theoretical analysis and extensive experiments demonstrate that our method can handle the heterogeneous hybrid views in FedMVC and outperforms state-of-the-art methods.

Independent Component Analysis (ICA) was introduced in the 1980's as a model for Blind Source Separation (BSS), which refers to the process of recovering the sources underlying a mixture of signals, with little knowledge about the source signals or the mixing process. While there are many sophisticated algorithms for estimation, different methods have different shortcomings. In this paper, we develop a nonparametric score to adaptively pick the right algorithm for ICA with arbitrary Gaussian noise. The novelty of this score stems from the fact that it just assumes a finite second moment of the data and uses the characteristic function to evaluate the quality of the estimated mixing matrix without any knowledge of the parameters of the noise distribution. In addition, we propose some new contrast functions and algorithms that enjoy the same fast computability as existing algorithms like FASTICA and JADE but work in domains where the former may fail. While these also may have weaknesses, our proposed diagnostic, as shown by our simulations, can remedy them. Finally, we propose a theoretical framework to analyze the local and global convergence properties of our algorithms.

Selecting high-quality data for pre-training is crucial in shaping the downstream task performance of language models. A major challenge lies in identifying this optimal subset, a problem generally considered intractable, thus necessitating scalable and effective heuristics. In this work, we propose a data selection method, CoLoR-Filter (Conditional Loss Reduction Filtering), which leverages an empirical Bayes-inspired approach to derive a simple and computationally efficient selection criterion based on the relative loss values of two auxiliary models. In addition to the modeling rationale, we evaluate CoLoR-Filter empirically on two language modeling tasks: (1) selecting data from C4 for domain adaptation to evaluation on Books and (2) selecting data from C4 for a suite of downstream multiple-choice question answering tasks. We demonstrate favorable scaling both as we subselect more aggressively and using small auxiliary models to select data for large target models. As one headline result, CoLoR-Filter data selected using a pair of 150m parameter auxiliary models can train a 1.2b parameter target model to match a 1.2b parameter model trained on 25b randomly selected tokens with 25x less data for Books and 11x less data for the downstream tasks. Code: https://github.com/davidbrandfonbrener/color-filter-olmo Filtered data: https://huggingface.co/datasets/davidbrandfonbrener/color-filtered-c4

Simulating realistic behaviors of traffic agents is pivotal for efficiently validating the safety of autonomous driving systems. Existing data-driven simulators primarily use an encoder-decoder architecture to encode the historical trajectories before decoding the future. However, the heterogeneity between encoders and decoders complicates the models, and the manual separation of historical and future trajectories leads to low data utilization. Given these limitations, we propose BehaviorGPT, a homogeneous and fully autoregressive Transformer designed to simulate the sequential behavior of multiple agents. Crucially, our approach discards the traditional separation between "history" and "future" by modeling each time step as the "current" one for motion generation, leading to a simpler, more parameter- and data-efficient agent simulator. We further introduce the Next-Patch Prediction Paradigm (NP3) to mitigate the negative effects of autoregressive modeling, in which models are trained to reason at the patch level of trajectories and capture long-range spatial-temporal interactions. Despite having merely 3M model parameters, BehaviorGPT won first place in the 2024 Waymo Open Sim Agents Challenge with a realism score of 0.7473 and a minADE score of 1.4147, demonstrating its exceptional performance in traffic agent simulation.

The superior performance of large foundation models can be attributed to the use of massive amounts of high-quality data. However, such datasets often contain sensitive, private and copyrighted material that requires formal protection. While differential privacy (DP) is a prominent method used to gauge the degree of security provided to large foundation models, its application in large foundation models has been met with limited success because there are often significant performance compromises when applying DP during the pre-training phase. Consequently, DP is more commonly implemented during the model fine-tuning stage, hence not capable of protecting a substantial portion of the data used during the initial pre-training process. In this work, we first provide a theoretical understanding of the efficacy of DP training by analyzing the per-iteration improvement of loss through the lens of the Hessian. We observe that DP optimizers' deceleration can be significantly mitigated by the use of limited public data, and thus propose the DP continual pre-training strategy. Our DP continual pre-training on vision models, using only 10% of public data, have achieved DP accuracy of 41.5% on ImageNet-21k (with epsilon=8) and non-DP accuracy of 55.7% on Places365 and 60.0% on iNaturalist-2021, which are on par with state-of-the-art standard pre-training and outperform existing DP pertained models. Our DP pre-trained models are released in *fastDP* library (https://github.com/awslabs/fast-differential-privacy/releases/tag/v2.1)

We study the problem of differentially private (DP) mechanisms for representing sets of size $k$ from a large universe. Our first construction creates $(\epsilon,\delta)$-DP representations with error probability of $1/(e^\epsilon + 1)$ using space at most $1.05 k \epsilon \cdot \log(e)$ bits where the time to construct a representation is $O(k \log(1/\delta))$ while decoding time is $O(\log(1/\delta))$. We also present a second algorithm for pure $\epsilon$-DP representations with the same error using space at most $k \epsilon \cdot \log(e)$ bits, but requiring large decoding times. Our algorithms match the lower bounds on privacy-utility trade-offs (including constants but ignoring $\delta$ factors) and we also present a new space lower bound matching our constructions up to small constant factors. To obtain our results, we design a new approach embedding sets into random linear systems deviating from most prior approaches that inject noise into non-private solutions.

In this work, we investigate a method for simulation-free training of Neural Ordinary Differential Equations (NODEs) for learning deterministic mappings between paired data. Despite the analogy of NODEs as continuous-depth residual networks, their application in typical supervised learning tasks has not been popular, mainly due to the large number of function evaluations required by ODE solvers and numerical instability in gradient estimation. To alleviate this problem, we employ the flow matching framework for simulation-free training of NODEs, which directly regresses the parameterized dynamics function to a predefined target velocity field. Contrary to generative tasks, however, we show that applying flow matching directly between paired data can often lead to an ill-defined flow that breaks the coupling of the data pairs (e.g., due to crossing trajectories). We propose a simple extension that applies flow matching in the embedding space of data pairs, where the embeddings are learned jointly with the dynamic function to ensure the validity of the flow which is also easier to learn. We demonstrate the effectiveness of our method on both regression and classification tasks, where our method outperforms existing NODEs with a significantly lower number of function evaluations. The code is available at https://github.com/seminkim/simulation-free-node.

Evaluating observational estimators of causal effects demands information that is rarely available: unconfounded interventions and outcomes from the population of interest, created either by randomization or adjustment. As a result, it is customary to fall back on simulators when creating benchmark tasks. Simulators offer great control but are often too simplistic to make challenging tasks, either because they are hand-designed and lack the nuances of real-world data, or because they are fit to observational data without structural constraints. In this work, we propose a general, repeatable strategy for turning observational data into sequential structural causal models and challenging estimation tasks by following two simple principles: 1) fitting real-world data where possible, and 2) creating complexity by composing simple, hand-designed mechanisms. We implement these ideas in a highly configurable software package and apply it to the well-known Adult income data set to construct the IncomeSCM simulator. From this, we devise multiple estimation tasks and sample data sets to compare established estimators of causal effects. The tasks present a suitable challenge, with effect estimates varying greatly in quality between methods, despite similar performance in the modeling of factual outcomes, highlighting the need for dedicated causal estimators and model selection criteria.

Model Inversion (MI) attacks pose a significant threat to the privacy of Deep Neural Networks by recovering training data distribution from well-trained models. While existing defenses often rely on regularization techniques to reduce information leakage, they remain vulnerable to recent attacks. In this paper, we propose the Trapdoor-based Model Inversion Defense (Trap-MID) to mislead MI attacks. A trapdoor is integrated into the model to predict a specific label when the input is injected with the corresponding trigger. Consequently, this trapdoor information serves as the "shortcut" for MI attacks, leading them to extract trapdoor triggers rather than private data. We provide theoretical insights into the impacts of trapdoor's effectiveness and naturalness on deceiving MI attacks. In addition, empirical experiments demonstrate the state-of-the-art defense performance of Trap-MID against various MI attacks without the requirements for extra data or large computational overhead. Our source code is publicly available at https://github.com/ntuaislab/Trap-MID.

Humans draw to facilitate reasoning: we draw auxiliary lines when solving geometry problems; we mark and circle when reasoning on maps; we use sketches to amplify our ideas and relieve our limited-capacity working memory. However, such actions are missing in current multimodal language models (LMs). Current chain-of-thought and tool-use paradigms only use text as intermediate reasoning steps. In this work, we introduce Sketchpad, a framework that gives multimodal LMs a visual sketchpad and tools to draw on the sketchpad. The LM conducts planning and reasoning according to the visual artifacts it has drawn. Different from prior work, which uses text-to-image models to enable LMs to draw, Sketchpad enables LMs to draw with lines, boxes, marks, etc., which is closer to human sketching and better facilitates reasoning. \name can also use specialist vision models during the sketching process (e.g., draw bounding boxes with object detection models, draw masks with segmentation models), to further enhance visual perception and reasoning. We experiment on a wide range of math tasks (including geometry, functions, graph, chess) and complex visual reasoning tasks. Sketchpad substantially improves performance on all tasks over strong base models with no sketching, yielding an average gain of 12.7% on math tasks, and 8.6% on vision tasks. GPT-4o with Sketchpad sets a new state of the art on all tasks, including V*Bench (80.3%), BLINK spatial reasoning (83.9%), and visual correspondence (80.8%). We will release all code and data.

Large language models (LLMs) have shown increasing capability in problem-solving and decision-making, largely based on the step-by-step chain-of-thought reasoning processes. However, evaluating these reasoning abilities has become increasingly challenging. Existing outcome-based benchmarks are beginning to saturate, becoming less effective in tracking meaningful progress. To address this, we present a process-based benchmark MR-Ben that demands a meta-reasoning skill, where LMs are asked to locate and analyse potential errors in automatically generated reasoning steps. Our meta-reasoning paradigm is especially suited for system-2 slow thinking, mirroring the human cognitive process of carefully examining assumptions, conditions, calculations, and logic to identify mistakes. MR-Ben comprises 5,975 questions curated by human experts across a wide range of subjects, including physics, chemistry, logic, coding, and more. Through our designed metrics for assessing meta-reasoning on this benchmark, we identify interesting limitations and weaknesses of current LLMs (open-source and closed-source models). For example, with models like the o1 series from OpenAI demonstrating strong performance by effectively scrutinizing the solution space, many other state-of-the-art models fall significantly behind on MR-Ben, exposing potential shortcomings in their training strategies and inference methodologies.

Antibody design, a crucial task with significant implications across various disciplines such as therapeutics and biology, presents considerable challenges due to its intricate nature. In this paper, we tackle antigen-specific antibody sequence-structure co-design as an optimization problem towards specific preferences, considering both rationality and functionality. Leveraging a pre-trained conditional diffusion model that jointly models sequences and structures of antibodies with equivariant neural networks, we propose direct energy-based preference optimization to guide the generation of antibodies with both rational structures and considerable binding affinities to given antigens. Our method involves fine-tuning the pre-trained diffusion model using a residue-level decomposed energy preference. Additionally, we employ gradient surgery to address conflicts between various types of energy, such as attraction and repulsion. Experiments on RAbD benchmark show that our approach effectively optimizes the energy of generated antibodies and achieves state-of-the-art performance in designing high-quality antibodies with low total energy and high binding affinity simultaneously, demonstrating the superiority of our approach.

Intervention Target Estimation (ITE) is vital for both understanding and decision-making in complex systems, yet it remains underexplored. Current ITE methods are hampered by their inability to learn from distinct intervention instances collaboratively and to incorporate rich insights from labeled data, which leads to inefficiencies such as the need for re-estimation of intervention targets with minor data changes or alterations in causal graphs. In this paper, we propose DeepITE, an innovative deep learning framework designed around a variational graph autoencoder. DeepITE can concurrently learn from both unlabeled and labeled data with different intervention targets and causal graphs, harnessing correlated information in a self or semi-supervised manner. The model's inference capabilities allow for the immediate identification of intervention targets on unseen samples and novel causal graphs, circumventing the need for retraining. Our extensive testing confirms that DeepITE not only surpasses 13 baseline methods in the Recall@k metric but also demonstrates expeditious inference times, particularly on large graphs. Moreover, incorporating a modest fraction of labeled data (5-10\%) substantially enhances DeepITE's performance, further solidifying its practical applicability. Our source code is available at https://github.com/alipay/DeepITE.

We investigate the convergence rates and data sample sizes required for training a machine learning model using a stochastic gradient descent (SGD) algorithm, where data points are sampled based on either their loss value or uncertainty value. These training methods are particularly relevant for active learning and data subset selection problems. For SGD with a constant step size update, we present convergence results for linear classifiers and linearly separable datasets using squared hinge loss and similar training loss functions. Additionally, we extend our analysis to more general classifiers and datasets, considering a wide range of loss-based sampling strategies and smooth convex training loss functions. We propose a novel algorithm called Adaptive-Weight Sampling (AWS) that utilizes SGD with an adaptive step size that achieves stochastic Polyak's step size in expectation. We establish convergence rate results for AWS for smooth convex training loss functions. Our numerical experiments demonstrate the efficiency of AWS on various datasets by using either exact or estimated loss values.

Interpreting hierarchical structures latent in language is a key limitation of current language models (LMs). While previous research has implicitly leveraged these hierarchies to enhance LMs, approaches for their explicit encoding are yet to be explored. To address this, we introduce a novel approach to re-train transformer encoder-based LMs as Hierarchy Transformer encoders (HiTs), harnessing the expansive nature of hyperbolic space. Our method situates the output embedding space of pre-trained LMs within a Poincaré ball with a curvature that adapts to the embedding dimension, followed by re-training on hyperbolic clustering and centripetal losses. These losses are designed to effectively cluster related entities (input as texts) and organise them hierarchically. We evaluate HiTs against pre-trained LMs, standard fine-tuned LMs, and several hyperbolic embedding baselines, focusing on their capabilities in simulating transitive inference, predicting subsumptions, and transferring knowledge across hierarchies. The results demonstrate that HiTs consistently outperform all baselines in these tasks, underscoring the effectiveness and transferability of our re-trained hierarchy encoders.