NeurIPS 2024 论文列表

Rigorously establishing the safety of black-box machine learning models with respect to critical risk measures is important for providing guarantees about the behavior of the model. Recently, a notion of a risk controlling prediction set (RCPS) has been introduced by Bates et. al. (JACM '24) for producing prediction sets that are statistically guaranteed to have low risk from machine learning models. Our method extends this notion to the sequential setting, where we provide guarantees even when the data is collected adaptively, and ensures the risk guarantee is anytime-valid, i.e., simultaneously holds at all time steps. Further, we propose a framework for constructing RCPSes for active labeling, i.e., allowing one to use a labeling policy that chooses whether to query the true label for each received data point, and ensures the expected proportion data points whose labels are queried are below a predetermined label budget. We also describe how to use predictors (e.g., the machine learning model we are providing risk control guarantees for) to further improve the utility of our RCPSes by estimating the expected risk conditioned on the covariates. We characterize the optimal choices of label policy under a fixed label budget, and predictor, and show a regret result that relates the estimation error of the optimal labeling policy and predictor to the wealth process that underlies our RCPSes. Lastly, we present practical ways of formulating label policies and we empirically show that our label policies use fewer labels to reach higher utility than naive baseline labeling strategies on both simulations and real data.

Protein language models (PLMs) have shown remarkable capabilities in various protein function prediction tasks. However, while protein function is intricately tied to structure, most existing PLMs do not incorporate protein structure information. To address this issue, we introduce ProSST, a Transformer-based protein language model that seamlessly integrates both protein sequences and structures. ProSST incorporates a structure quantization module and a Transformer architecture with disentangled attention. The structure quantization module translates a 3D protein structure into a sequence of discrete tokens by first serializing the protein structure into residue-level local structures and then embeds them into dense vector space. These vectors are then quantized into discrete structure tokens by a pre-trained clustering model. These tokens serve as an effective protein structure representation. Furthermore, ProSST explicitly learns the relationship between protein residue token sequences and structure token sequences through the sequence-structure disentangled attention. We pre-train ProSST on millions of protein structures using a masked language model objective, enabling it to learn comprehensive contextual representations of proteins. To evaluate the proposed ProSST, we conduct extensive experiments on the zero-shot mutation effect prediction and several supervised downstream tasks, where ProSST achieves the state-of-the-art performance among all baselines. Our code and pre-trained models are publicly available.

In this paper, we study the multi-armed bandit problem in the best-of-both-worlds (BOBW) setting with heavy-tailed losses, where the losses can be negative and unbounded but have $(1+v)$-th raw moments bounded by $u^{1+v}$ for some known $u>0$ and $v\in(0,1]$. Specifically, we consider the BOBW setting where the underlying environment could be either (oblivious) adversarial (i.e., the loss distribution can change arbitrarily over time) or stochastic (i.e., the loss distribution is fixed over time) and is unknown to the decision-maker a prior, and propose an algorithm that achieves a $T^{\frac{1}{1+v}}$-type worst-case (pseudo-)regret in the adversarial regime and a $\log T$-type gap-dependent regret in the stochastic regime, where $T$ is the time horizon. Compared to the state-of-the-art results, our algorithm offers stronger \emph{high-probability} regret guarantees rather than expected regret guarantees, and more importantly, relaxes a strong technical assumption on the loss distribution. This assumption is needed even for the weaker expected regret obtained in the literature and is generally hard to verify in practice. As a byproduct, relaxing this assumption leads to the first near-optimal regret result for heavy-tailed bandits with Huber contamination in the adversarial regime, in contrast to all previous works focused on the (easier) stochastic regime. Our result also implies a high-probability BOBW regret guarantee when the bounded true losses are protected with pure Local Differential Privacy (LDP), while the existing work ensures the (weaker) \emph{approximate} LDP with the regret bounds in expectation only.

Pre-trained vision language models (VLMs), though powerful, typically lack training on decision-centric data, rendering them sub-optimal for decision-making tasks such as in-the-wild device control through Graphical User Interfaces (GUIs) when used off-the-shelf. While training with static demonstrations has shown some promise, we show that such methods fall short when controlling real GUIs due to their failure to deal with real world stochasticity and dynamism not captured in static observational data. This paper introduces a novel autonomous RL approach, called DigiRL, for training in-the-wild device control agents through fine-tuning a pre-trained VLM in two stages: offline and offline-to-online RL. We first build a scalable and parallelizable Android learning environment equipped with a VLM-based general-purpose evaluator and then identify the key design choices for simple and effective RL in this domain. We demonstrate the effectiveness of DigiRL using the Android-in-the-Wild (AitW) dataset, where our 1.5B VLM trained with RL achieves a 49.5\% absolute improvement -- from 17.7 to 67.2\% success rate -- over supervised fine-tuning with static human demonstration data. It is worth noting that such improvement is achieved without any additional supervision or demonstration data. These results significantly surpass not only the prior best agents, including AppAgent with GPT-4V (8.3\% success rate) and the 17B CogAgent trained with AitW data (14.4\%), but also our implementation of prior best autonomous RL approach based on filtered behavior cloning (57.8\%), thereby establishing a new state-of-the-art for digital agents for in-the-wild device control.

Iterative preference optimization methods have recently been shown to perform well for general instruction tuning tasks, but typically make little improvement on reasoning tasks. In this work we develop an iterative approach that optimizes the preference between competing generated Chain-of-Thought (CoT) candidates by optimizing for winning vs. losing reasoning steps. We train using a modified DPO loss with an additional negative log-likelihood term, which we find to be crucial. We show reasoning improves across repeated iterations of this scheme. While only relying on examples in the training set, our approach results in increasing accuracy on GSM8K, MATH, and ARC-Challenge for Llama-2-70B-Chat, outperforming other Llama-2-based models not relying on additionally sourced datasets. For example, we see a large improvement from 55.6% to 81.6% on GSM8K and an accuracy of 88.7% with majority voting out of 32 samples.

Identifying subgroups with differential responses to treatment is pivotal in randomized clinical trials, as tailoring treatments to specific subgroups can advance personalized medicine. Upon trial completion, identifying best-performing subgroups–those with the most beneficial treatment effects–is crucial for optimizing resource allocation or mitigating adverse treatment effects. However, traditional clinical trials are not customized for the goal of identifying best-performing subgroups because they typically pre-define subgroups at the beginning of the trial and adhere to a fixed subgroup treatment allocation rule, leading to inefficient use of experimental efforts. While some adaptive experimental strategies exist for the identification of the single best subgroup, they commonly do not enable the identification of the best set of subgroups. To address these challenges, we propose a dynamic subgroup identification covariate-adjusted response-adaptive randomization (CARA) design strategy with the following key features: (i) Our approach is an adaptive experimental strategy that allows the dynamic identification of the best subgroups and the revision of treatment allocation towards the goal of correctly identifying the best subgroups based on collected experimental data. (ii) Our design handles ties between subgroups effectively, merging those with similar treatment effects to maximize experimental efficiency. In the theoretical investigations, we demonstrate that our design has a higher probability of correctly identifying the best set of subgroups compared to conventional designs. Additionally, we prove the statistical validity of our estimator for the best subgroup treatment effect, demonstrating its asymptotic normality and semiparametric efficiency. Finally, we validate our design using synthetic data from a clinical trial on cirrhosis.

We introduce ReXTime, a benchmark designed to rigorously test AI models' ability to perform temporal reasoning within video events. Specifically, ReXTime focuses on reasoning across time, i.e. human-like understanding when the question and its corresponding answer occur in different video segments. This form of reasoning, requiring advanced understanding of cause-and-effect relationships across video segments, poses significant challenges to even the frontier multimodal large language models. To facilitate this evaluation, we develop an automated pipeline for generating temporal reasoning question-answer pairs, significantly reducing the need for labor-intensive manual annotations. Our benchmark includes 921 carefully vetted validation samples and 2,143 test samples, each manually curated for accuracy and relevance. Evaluation results show that while frontier large language models outperform academic models, they still lag behind human performance by a significant 14.3\% accuracy gap. Additionally, our pipeline creates a training dataset of 9,695 machine generated samples without manual effort, which empirical studies suggest can enhance the across-time reasoning via fine-tuning.

We develop a framework for analyzing the training and learning rate dynamics on a large class of high-dimensional optimization problems, which we call the high line, trained using one-pass stochastic gradient descent (SGD) with adaptive learning rates. We give exact expressions for the risk and learning rate curves in terms of a deterministic solution to a system of ODEs. We then investigate in detail two adaptive learning rates -- an idealized exact line search and AdaGrad-Norm -- on the least squares problem. When the data covariance matrix has strictly positive eigenvalues, this idealized exact line search strategy can exhibit arbitrarily slower convergence when compared to the optimal fixed learning rate with SGD. Moreover we exactly characterize the limiting learning rate (as time goes to infinity) for line search in the setting where the data covariance has only two distinct eigenvalues. For noiseless targets, we further demonstrate that the AdaGrad-Norm learning rate converges to a deterministic constant inversely proportional to the average eigenvalue of the data covariance matrix, and identify a phase transition when the covariance density of eigenvalues follows a power law distribution. We provide our code for evaluation at https://github.com/amackenzie1/highline2024.

Text-to-image models have shown surprising performance in high-quality image generation, while also raising intensified concerns about the unauthorized usage of personal dataset in training and personalized fine-tuning. Recent approaches, embedding watermarks, introducing perturbations, and inserting backdoors into datasets, rely on adding minor information vulnerable to adversarial training, limiting their ability to detect unauthorized data usage. In this paper, we introduce a novel implicit Zero-Watermarking scheme that first utilizes the disentangled style domain to detect unauthorized dataset usage in text-to-image models. Specifically, our approach generates the watermark from the disentangled style domain, enabling self-generalization and mutual exclusivity within the style domain anchored by protected units. The domain achieves the maximum concealed offset of probability distribution through both the injection of identifier $z$ and dynamic contrastive learning, facilitating the structured delineation of dataset copyright boundaries for multiple sources of styles and contents. Additionally, we introduce the concept of watermark distribution to establish a verification mechanism for copyright ownership of hybrid or partial infringements, addressing deficiencies in the traditional mechanism of dataset copyright ownership for AI mimicry. Notably, our method achieves one-sample verification for copyright ownership in AI mimic generations. The code is available at: [https://github.com/Hlufies/ZWatermarking](https://github.com/Hlufies/ZWatermarking)

Recurrent Neural Networks (RNNs) are used to learn representations in partially observable environments. For agents that learn online and continually interact with the environment, it is desirable to train RNNs with real-time recurrent learning (RTRL); unfortunately, RTRL is prohibitively expensive for standard RNNs. A promising direction is to use linear recurrent architectures (LRUs), where dense recurrent weights are replaced with a complex-valued diagonal, making RTRL efficient. In this work, we build on these insights to provide a lightweight but effective approach for training RNNs in online RL. We introduce Recurrent Trace Units (RTUs), a small modification on LRUs that we nonetheless find to have significant performance benefits over LRUs when trained with RTRL. We find RTUs significantly outperform GRUs and Transformers across several partially observable environments while using significantly less computation.

Recently, various strategies for distributed training of large language models (LLMs) have been proposed. By categorizing them into basic strategies and composite strategies, we have discovered that existing basic strategies provide limited options in specific scenarios, leaving considerable room for optimization in training speed. In this paper, we rethink the impact of memory and communication costs on the training speed of LLMs, taking into account the impact of intra- and inter-group communication performance disparities, and then propose a new set of basic strategies named the \textbf{Pa}rtial \textbf{R}edundancy \textbf{O}ptimizer (PaRO). PaRO Data Parallelism (PaRO-DP) accelerates LLM training through refined model state partitioning and tailored training procedures. At the same time, PaRO Collective Communications (PaRO-CC) speeds up collective communication operations by rearranging the topology. We also propose a guideline for choosing different DP strategies based on simple quantitative calculations, which yields minimal ranking errors. Our experiments demonstrate that PaRO improves the training speed of LLMs by up to 266\% that of ZeRO-3 as basic DP strategies. Moreover, employing PaRO-CC independently for model parallel strategies, such as Megatron, can also boost the training speed by 17\%.

We study the optimal memorization capacity of modern Hopfield models and Kernelized Hopfield Models (KHMs), a transformer-compatible class of Dense Associative Memories. We present a tight analysis by establishing a connection between the memory configuration of KHMs and spherical codes from information theory. Specifically, we treat the stored memory set as a specialized spherical code. This enables us to cast the memorization problem in KHMs into a point arrangement problem on a hypersphere. We show that the optimal capacity of KHMs occurs when the feature space allows memories to form an optimal spherical code. This unique perspective leads to: 1. An analysis of how KHMs achieve optimal memory capacity, and identify corresponding necessary conditions. Importantly, we establish an upper capacity bound that matches the well-known exponential lower bound in the literature. This provides the first tight and optimal asymptotic memory capacity for modern Hopfield models. 2. A sub-linear time algorithm $\mathtt{U}\text{-}\mathtt{Hop}$+ to reach KHMs' optimal capacity. 3. An analysis of the scaling behavior of the required feature dimension relative to the number of stored memories. These efforts improve both the retrieval capability of KHMs and the representation learning of corresponding transformers. Experimentally, we provide thorough numerical results to back up theoretical findings.

Novel view acoustic synthesis (NVAS) aims to render binaural audio at any target viewpoint, given a mono audio emitted by a sound source at a 3D scene. Existing methods have proposed NeRF-based implicit models to exploit visual cues as a condition for synthesizing binaural audio. However, in addition to low efficiency originating from heavy NeRF rendering, these methods all have a limited ability of characterizing the entire scene environment such as room geometry, material properties, and the spatial relation between the listener and sound source. To address these issues, we propose a novel Audio-Visual Gaussian Splatting (AV-GS) model. To obtain a material-aware and geometry-aware condition for audio synthesis, we learn an explicit point-based scene representation with audio-guidance parameters on locally initialized Gaussian points, taking into account the space relation from the listener and sound source. To make the visual scene model audio adaptive, we propose a point densification and pruning strategy to optimally distribute the Gaussian points, with the per-point contribution in sound propagation (e.g., more points needed for texture-less wall surfaces as they affect sound path diversion). Extensive experiments validate the superiority of our AV-GS over existing alternatives on the real-world RWAS and simulation-based SoundSpaces datasets. Project page: \url{https://surrey-uplab.github.io/research/avgs/}

Large language models (LLMs) exhibit advanced reasoning skills, enabling robots to comprehend natural language instructions and strategically plan high-level actions through proper grounding. However, LLM hallucination may result in robots confidently executing plans that are misaligned with user goals or even unsafe in critical scenarios. Additionally, inherent ambiguity in natural language instructions can introduce uncertainty into the LLM's reasoning and planning. We propose introspective planning, a systematic approach that guides LLMs to refine their own uncertainty in alignment with inherent task ambiguity. Our approach constructs a knowledge base containing introspective reasoning examples as post-hoc rationalizations of human-selected safe and compliant plans, which are retrieved during deployment. Evaluations on three tasks, including a new safe mobile manipulation benchmark, indicate that introspection substantially improves both compliance and safety over state-of-the-art LLM-based planning methods. Additionally, we empirically show that introspective planning, in combination with conformal prediction, achieves tighter confidence bounds, maintaining statistical success guarantees while minimizing unnecessary user clarification requests.

World models empower model-based agents to interactively explore, reason, and plan within imagined environments for real-world decision-making. However, the high demand for interactivity poses challenges in harnessing recent advancements in video generative models for developing world models at scale. This work introduces Interactive VideoGPT (iVideoGPT), a scalable autoregressive transformer framework that integrates multimodal signals—visual observations, actions, and rewards—into a sequence of tokens, facilitating an interactive experience of agents via next-token prediction. iVideoGPT features a novel compressive tokenization technique that efficiently discretizes high-dimensional visual observations. Leveraging its scalable architecture, we are able to pre-train iVideoGPT on millions of human and robotic manipulation trajectories, establishing a versatile foundation that is adaptable to serve as interactive world models for a wide range of downstream tasks. These include action-conditioned video prediction, visual planning, and model-based reinforcement learning, where iVideoGPT achieves competitive performance compared with state-of-the-art methods. Our work advances the development of interactive general world models, bridging the gap between generative video models and practical model-based reinforcement learning applications. Code and pre-trained models are available at https://thuml.github.io/iVideoGPT.

We study optimal teaching for a family of Behavior Cloning learners that learn using a linear hypothesis class. In this setup, a knowledgeable teacher can demonstrate a dataset of state and action tuples and is required to teach an optimal policy to an entire family of BC learners using the smallest possible dataset. We analyze the linear family and design a novel teaching algorithm called `TIE' that achieves the instance optimal Teaching Dimension for the entire family. However, we show that this problem is NP-hard for action spaces with $|\mathcal{A}| > 2$ and provide an efficient approximation algorithm with a $\log(|\mathcal{A}| - 1)$ guarantee on the optimal teaching size. We present empirical results to demonstrate the effectiveness of our algorithm and compare it to various baselines in different teaching environments.

Evaluating large language models (LLMs) as general-purpose agents is essential for understanding their capabilities and facilitating their integration into practical applications. However, the evaluation process presents substantial challenges. A primary obstacle is the benchmarking of agent performance across diverse scenarios within a unified framework, especially in maintaining partially-observable environments and ensuring multi-round interactions. Moreover, current evaluation frameworks mostly focus on the final success rate, revealing few insights during the process and failing to provide a deep understanding of the model abilities. To address these challenges, we introduce AgentBoard, a pioneering comprehensive benchmark and accompanied open-source evaluation framework tailored to analytical evaluation of LLM agents. AgentBoard offers a fine-grained progress rate metric that captures incremental advancements as well as a comprehensive evaluation toolkit that features easy assessment of agents for multi-faceted analysis through interactive visualization. This not only sheds light on the capabilities and limitations of LLM agents but also propels the interpretability of their performance to the forefront. Ultimately, AgentBoard serves as a significant step towards demystifying agent behaviors and accelerating the development of stronger LLM agents.

The performance of modern reinforcement learning algorithms critically relies on tuning ever increasing numbers of hyperparameters. Often, small changes in a hyperparameter can lead to drastic changes in performance, and different environments require very different hyperparameter settings to achieve state-of-the-art performance reported in the literature. We currently lack a scalable and widely accepted approach to characterizing these complex interactions. This work proposes a new empirical methodology for studying, comparing, and quantifying the sensitivity of an algorithm’s performance to hyperparameter tuning for a given set of environments. We then demonstrate the utility of this methodology by assessing the hyperparameter sensitivity of several commonly used normalization variants of PPO. The results suggest that several algorithmic performance improvements may, in fact, be a result of an increased reliance on hyperparameter tuning.

We give the first polynomial-time, differentially node-private, and robust algorithm for estimating the edge density of Erdős-Rényi random graphs and their generalization, inhomogeneous random graphs. We further prove information-theoretical lower bounds, showing that the error rate of our algorithm is optimal up to logarithmic factors. Previous algorithms incur either exponential running time or suboptimal error rates. Two key ingredients of our algorithm are (1) a new sum-of-squares algorithm for robust edge density estimation, and (2) the reduction from privacy to robustness based on sum-of-squares exponential mechanisms due to Hopkins et al. (STOC 2023).