ICML 2024 论文列表

Neural image classifiers are known to undergo severe performance degradation when exposed to inputs that are sampled from environmental conditions that differ from their training data. Given the recent progress in Text-to-Image (T2I) generation, a natural question is how modern T2I generators can be used to simulate arbitrary interventions over such environmental factors in order to augment training data and improve the robustness of downstream classifiers. We experiment across a diverse collection of benchmarks in single domain generalization (SDG) and reducing reliance on spurious features (RRSF), ablating across key dimensions of T2I generation, including interventional prompting strategies, conditioning mechanisms, and post-hoc filtering, showing that modern T2I generators like Stable Diffusion can indeed be used to implement a powerful interventional data augmentation (IDA) mechanism, outperforming previously state-of-the-art data augmentation techniques regardless of how each dimension is configured.

Graph is a fundamental data structure to model interconnections between entities. Set, on the contrary, stores independent elements. To learn graph representations, current Graph Neural Networks (GNNs) primarily use message passing to encode the interconnections. In contrast, this paper introduces a novel graph-to-set conversion method that bijectively transforms interconnected nodes into a set of independent points and then uses a set encoder to learn the graph representation. This conversion method holds dual significance. Firstly, it enables using set encoders to learn from graphs, thereby significantly expanding the design space of GNNs. Secondly, for Transformer, a specific set encoder, we provide a novel and principled approach to inject graph information losslessly, different from all the heuristic structural/positional encoding methods adopted in previous graph transformers. To demonstrate the effectiveness of our approach, we introduce Point Set Transformer (PST), a transformer architecture that accepts a point set converted from a graph as input. Theoretically, PST exhibits superior expressivity for both short-range substructure counting and long-range shortest path distance tasks compared to existing GNNs. Extensive experiments further validate PST's outstanding real-world performance. Besides Transformer, we also devise a Deepset-based set encoder, which achieves performance comparable to representative GNNs, affirming the versatility of our graph-to-set method.

Large language models (LLMs) have the potential to tackle sequential decision-making problems due to their generalist capabilities. Instead of optimizing ``myopic'' surrogate objectives such as human preferences within a single turn, in such problems, we wish to directly optimize long-term objectives, such as user satisfaction over an entire dialogue with an LLM or delayed success metrics in web navigation. Multi-turn reinforcement learning (RL) provides an appealing approach to directly optimize long-term objectives, but how can we design effective and efficient multi-turn RL algorithms for LLMs? In this work, we propose an algorithmic framework to multi-turn RL for LLMs that preserves the flexibility of token-by-token RL used in single-turn RL problems, while still accommodating long horizons and delayed rewards more effectively. Our framework, the **A**cto**r**-**C**ritic Framework with a **H**i**e**rarchical Structu**r**e (**ArCHer**), combines a high-level off-policy RL algorithm that trains a value function with a low-level RL algorithm that trains a token-by-token policy. While ArCHer can be instantiated with multiple RL algorithms, a particularly convenient instantiation is to use temporal difference (TD) learning at the high level and on-policy token-level policy gradient at the low level. Empirically, we show that ArCHer significantly improves efficiency and performance of multi-turn LLM tasks, attaining sample efficiency boosts of about **100x** over prior on-policy methods and converging to a much better performance than other off-policy methods.

In goal-conditioned hierarchical reinforcement learning (HRL), a high-level policy specifies a subgoal for the low-level policy to reach. Effective HRL hinges on a suitable subgoal representation function, abstracting state space into latent subgoal space and inducing varied low-level behaviors. Existing methods adopt a subgoal representation that provides a deterministic mapping from state space to latent subgoal space. Instead, this paper utilizes Gaussian Processes (GPs) for the first probabilistic subgoal representation. Our method employs a GP prior on the latent subgoal space to learn a posterior distribution over the subgoal representation functions while exploiting the long-range correlation in the state space through learnable kernels. This enables an adaptive memory that integrates long-range subgoal information from prior planning steps allowing to cope with stochastic uncertainties. Furthermore, we propose a novel learning objective to facilitate the simultaneous learning of probabilistic subgoal representations and policies within a unified framework. In experiments, our approach outperforms state-of-the-art baselines in standard benchmarks but also in environments with stochastic elements and under diverse reward conditions. Additionally, our model shows promising capabilities in transferring low-level policies across different tasks.

Conformal prediction is a statistical framework that generates prediction sets containing ground-truth labels with a desired coverage guarantee. The predicted probabilities produced by machine learning models are generally miscalibrated, leading to large prediction sets in conformal prediction. To address this issue, we propose a novel algorithm named $\textit{Sorted Adaptive Prediction Sets}$ (SAPS), which discards all the probability values except for the maximum softmax probability. The key idea behind SAPS is to minimize the dependence of the non-conformity score on the probability values while retaining the uncertainty information. In this manner, SAPS can produce compact prediction sets and communicate instance-wise uncertainty. Extensive experiments validate that SAPS not only lessens the prediction sets but also broadly enhances the conditional coverage rate of prediction sets.

GEneral Matrix Multiply (GEMM) is a central operation in deep learning and corresponds to a large chunk of the compute footprint. Therefore, improving its efficiency is an active topic of research. A popular strategy is the use of low bit-width integers to approximate the original matrix entries. This allows efficiency gains, but often requires sophisticated techniques to control the rounding error. In this work, we first verify that when the low bit-width restriction is removed, for a variety of Transformer-based models, integers are, in fact, sufficient for all GEMMs need -- for both training and inference stages, and achieve parity (with floating point). No sophisticated techniques are needed. We find that while a large majority of entries in matrices (encountered in such models) can be easily represented by low bit-width integers, the existence of a few heavy hitter entries make it difficult to achieve efficiency gains via the exclusive use of low bit-width GEMMs alone. To address this issue, we develop a simple algorithm, Integer Matrix Unpacking (IM-Unpack), to unpack a matrix with large integer entries into a larger matrix whose entries all lie within the representable range of arbitrarily low bit-width integers. This allows equivalence with the original GEMM, i.e., the exact result can be obtained using purely low bit-width integer GEMMs. This comes at the cost of additional operations -- we show that for many popular models, this overhead is quite small. Code is available at https://github.com/vsingh-group/im-unpack.

Many, if not most, systems of interest in science are naturally described as nonlinear dynamical systems. Empirically, we commonly access these systems through time series measurements. Often such time series may consist of discrete random variables rather than continuous measurements, or may be composed of measurements from multiple data modalities observed simultaneously. For instance, in neuroscience we may have behavioral labels in addition to spike counts and continuous physiological recordings. While by now there is a burgeoning literature on deep learning for dynamical systems reconstruction (DSR), multimodal data integration has hardly been considered in this context. Here we provide such an efficient and flexible algorithmic framework that rests on a multimodal variational autoencoder for generating a sparse teacher signal that guides training of a reconstruction model, exploiting recent advances in DSR training techniques. It enables to combine various sources of information for optimal reconstruction, even allows for reconstruction from symbolic data (class labels) alone, and connects different types of observations within a common latent dynamics space. In contrast to previous multimodal data integration techniques for scientific applications, our framework is fully generative, producing, after training, trajectories with the same geometrical and temporal structure as those of the ground truth system.

In-context learning (ICL) has emerged as a particularly remarkable characteristic of Large Language Models (LLM): given a pretrained LLM and an observed dataset, LLMs can make predictions for new data points from the same distribution without fine-tuning. Numerous works have postulated ICL as approximately Bayesian inference, rendering this a natural hypothesis. In this work, we analyse this hypothesis from a new angle through the *martingale property*, a fundamental requirement of a Bayesian learning system for exchangeable data. We show that the martingale property is a necessary condition for unambiguous predictions in such scenarios, and enables a principled, decomposed notion of uncertainty vital in trustworthy, safety-critical systems. We derive actionable checks with corresponding theory and test statistics which must hold if the martingale property is satisfied. We also examine if uncertainty in LLMs decreases as expected in Bayesian learning when more data is observed. In three experiments, we provide evidence for violations of the martingale property, and deviations from a Bayesian scaling behaviour of uncertainty, falsifying the hypothesis that ICL is Bayesian.

Lithography, transferring chip design masks to the silicon wafer, is the most important phase in modern semiconductor manufacturing flow. Due to the limitations of lithography systems, Extensive design optimizations are required to tackle the design and silicon mismatch. Inverse lithography technology (ILT) is one of the promising solutions to perform pre-fabrication optimization, termed mask optimization. Because of mask optimization problems’ constrained non-convexity, numerical ILT solvers rely heavily on good initialization to avoid getting stuck on sub-optimal solutions. Machine learning (ML) techniques are hence proposed to generate mask initialization for ILT solvers with one-shot inference, targeting faster and better convergence during ILT. This paper addresses the question of whether ML models can directly generate high-quality optimized masks without engaging ILT solvers in the loop. We propose an implicit learning ILT framework: ILILT, which leverages the implicit layer learning method and lithography-conditioned inputs to ground the model. Trained to understand the ILT optimization procedure, ILILT can outperform the state-of-the-art machine learning solutions, significantly improving efficiency and quality.

Active domain adaptation has shown promising results in enhancing unsupervised domain adaptation (DA), by actively selecting and annotating a small amount of unlabeled samples from the target domain. Despite its effectiveness in boosting overall performance, the gain usually concentrates on the categories that are readily improvable, while challenging categories that demand the utmost attention are often overlooked by existing models. To alleviate this discrepancy, we propose a novel category-aware active DA method that aims to boost the adaptation for the individual category without adversely affecting others. Specifically, our approach identifies the unlabeled data that are most important for the recognition of the targeted category. Our method assesses the impact of each unlabeled sample on the recognition loss of the target data via the influence function, which allows us to directly evaluate the sample importance, without relying on indirect measurements used by existing methods. Comprehensive experiments and in-depth explorations demonstrate the efficacy of our method on category-aware active DA over three datasets.

Detecting text generated by modern large language models is thought to be hard, as both LLMs and humans can exhibit a wide range of complex behaviors. However, we find that a score based on contrasting two closely related language models is highly accurate at separating human-generated and machine-generated text. Based on this mechanism, we propose a novel LLM detector that only requires simple calculations using a pair of pre-trained LLMs. The method, called *Binoculars*, achieves state-of-the-art accuracy without any training data. It is capable of spotting machine text from a range of modern LLMs without any model-specific modifications. We comprehensively evaluate *Binoculars* on a number of text sources and in varied situations. Over a wide range of document types, *Binoculars* detects over 90% of generated samples from ChatGPT (and other LLMs) at a false positive rate of 0.01%, despite not being trained on any ChatGPT data. Code available at https://github.com/ahans30/Binoculars.

We present an algorithm for skill discovery from expert demonstrations. The algorithm first utilizes Large Language Models (LLMs) to propose an initial segmentation of the trajectories. Following that, a hierarchical variational inference framework incorporates the LLM-generated segmentation information to discover reusable skills by merging trajectory segments. To further control the trade-off between compression and reusability, we introduce a novel auxiliary objective based on the Minimum Description Length principle that helps guide this skill discovery process. Our results demonstrate that agents equipped with our method are able to discover skills that help accelerate learning and outperform baseline skill learning approaches on new long-horizon tasks in BabyAI, a grid world navigation environment, as well as ALFRED, a household simulation environment.

This paper tackles the emerging challenge of training generative models within a self-consuming loop, wherein successive generations of models are recursively trained on mixtures of real and synthetic data from previous generations. We construct a theoretical framework to rigorously evaluate how this training procedure impacts the data distributions learned by future models, including parametric and non-parametric models. Specifically, we derive bounds on the total variation (TV) distance between the synthetic data distributions produced by future models and the original real data distribution under various mixed training scenarios for diffusion models with a one-hidden-layer neural network score function. Our analysis demonstrates that this distance can be effectively controlled under the condition that mixed training dataset sizes or proportions of real data are large enough. Interestingly, we further unveil a phase transition induced by expanding synthetic data amounts, proving theoretically that while the TV distance exhibits an initial ascent, it declines beyond a threshold point. Finally, we present results for kernel density estimation, delivering nuanced insights such as the impact of mixed data training on error propagation.

Understanding and attributing mental states, known as Theory of Mind (ToM), emerges as a fundamental capability for human social reasoning. While Large Language Models (LLMs) appear to possess certain ToM abilities, the mechanisms underlying these capabilities remain elusive. In this study, we discover that it is possible to linearly decode the belief status from the perspectives of various agents through neural activations of language models, indicating the existence of internal representations of self and others' beliefs. By manipulating these representations, we observe dramatic changes in the models' ToM performance, underscoring their pivotal role in the social reasoning process. Additionally, our findings extend to diverse social reasoning tasks that involve different causal inference patterns, suggesting the potential generalizability of these representations.

Magnetic confinement fusion may one day provide reliable, carbon-free energy, but the field currently faces technical hurdles. In this position paper, we highlight six key research challenges in the field of fusion energy that we believe should be research priorities for the Machine Learning (ML) community because they are especially ripe for ML applications: (1) disruption prediction, (2) simulation and dynamics modeling (3) resolving partially observed data, (4) improving controls, (5) guiding experiments with optimal design, and (6) enhancing materials discovery. For each problem, we give background, review past ML work, suggest features of future models, and list challenges and idiosyncrasies facing ML development. We also discuss ongoing efforts to update the fusion data ecosystem and identify opportunities further down the line that will be enabled as fusion and its data infrastructure advance. It is our position that fusion energy offers especially exciting opportunities for ML practitioners to impact decarbonization and the future of energy.

The min-max vehicle routing problem (min-max VRP) traverses all given customers by assigning several routes and aims to minimize the length of the longest route. Recently, reinforcement learning (RL)-based sequential planning methods have exhibited advantages in solving efficiency and optimality. However, these methods fail to exploit the problem-specific properties in learning representations, resulting in less effective features for decoding optimal routes. This paper considers the sequential planning process of min-max VRPs as two coupled optimization tasks: customer partition for different routes and customer navigation in each route (i.e., partition and navigation). To effectively process min-max VRP instances, we present a novel attention-based Partition-and-Navigation encoder (P&N Encoder) that learns distinct embeddings for partition and navigation. Furthermore, we utilize an inherent symmetry in decoding routes and develop an effective agent-permutation-symmetric (APS) loss function. Experimental results demonstrate that the proposed Decoupling-Partition-Navigation (DPN) method significantly surpasses existing learning-based methods in both single-depot and multi-depot min-max VRPs. Our code is available at

In privacy-preserving machine learning (PPML), homomorphic encryption (HE) has emerged as a significant primitive, allowing the use of machine learning (ML) models while protecting the confidentiality of input data. Although extensive research has been conducted on implementing PPML with HE by developing the efficient construction of private counterparts to ML models, the efficient HE implementation of embedding layers for token inputs such as words remains inadequately addressed. Thus, our study proposes an efficient algorithm for privacy-preserving embedding via look-up table evaluation with HE(HELUT) by developing an encrypted indicator function (EIF) that assures high precision with the use of the approximate HE scheme(CKKS). Based on the proposed EIF, we propose the CodedHELUT algorithm to facilitate an encrypted embedding layer for the first time. CodedHELUT leverages coded inputs to improve overall efficiency and optimize memory usage. Our comprehensive empirical analysis encompasses both synthetic tables and real-world largescale word embedding models. CodedHELUT algorithm achieves amortized evaluation time of 0.018-0.242s for GloVe6B50d, 0.104-01.298s for GloVe42300d, 0.262-3.283s for GPT-2 and BERT embedding layers while maintaining high precision (16 bits)

Large language models (LLMs) have been routinely used to solve various tasks using step-by-step reasoning. However, the structure of intermediate reasoning steps, or *thoughts*, is rigid and unidirectional, such as chains, trees, or acyclic-directed graphs. Consequently, the resulting inflexible and forward-only reasoning may not address challenging tasks and fail when the LLM frequently gives false responses, i.e., hallucinations. This paper proposes a new reasoning framework, called *Thought Rollback* (TR), allowing LLMs to adaptively build thought structure while maintaining effective reasoning toward problem-solving under hallucinations. The core mechanism of TR is *rolling back thoughts*, which allows LLMs to perform error analysis on thoughts, and thus roll back to any previously mistaken thought for revision. Subsequently, by including such trial-and-error in the prompt to guide the LLM, each rollback leads to one more reliable reasoning path. Therefore, starting with a simple prompt without human annotations, LLM with TR adaptively and gradually explores thoughts for a correct solution. Comprehensive experiments on mathematical problems and multi-task reasoning demonstrate the state-of-the-art performance of TR in terms of problem-solving rate and interaction cost. For instance, the solving rate of GPT-4 with TR outperforms the current best by $9\%$ on the MATH dataset. The source code is available under the folder *examples/ThoughtRollback* of https://github.com/iQua/llmpebase.

Non-IID transfer learning on graphs is crucial in many high-stakes domains. The majority of existing works assume stationary distribution for both source and target domains. However, real-world graphs are intrinsically dynamic, presenting challenges in terms of domain evolution and dynamic discrepancy between source and target domains. To bridge the gap, we shift the problem to the dynamic setting and pose the question: given the *label-rich* source graphs and the *label-scarce* target graphs both observed in previous $T$ timestamps, how can we effectively characterize the evolving domain discrepancy and optimize the generalization performance of the target domain at the incoming $T+1$ timestamp? To answer it, we propose a generalization bound for *dynamic non-IID transfer learning on graphs*, which implies the generalization performance is dominated by domain evolution and domain discrepancy between source and target graphs. Inspired by the theoretical results, we introduce a novel generic framework named EvoluNet. It leverages a transformer-based temporal encoding module to model temporal information of the evolving domains and then uses a dynamic domain unification module to efficiently learn domain-invariant representations across the source and target domains. Finally, EvoluNet outperforms the state-of-the-art models by up to 12.1%, demonstrating its effectiveness in transferring knowledge from dynamic source graphs to dynamic target graphs.