ICML 2024 Papers

Cutting plane methods are a fundamental approach for solving integer linear programs (ILPs). In each iteration of such methods, additional linear constraints (cuts) are introduced to the constraint set with the aim of excluding the previous fractional optimal solution while not affecting the optimal integer solution. In this work, we explore a novel approach within cutting plane methods: instead of only adding new cuts, we also consider the removal of previous cuts introduced at any of the preceding iterations of the method under a learnable parametric criteria. We demonstrate that in fundamental combinatorial optimization settings such cut removal policies can lead to significant improvements over both human-based and machine learning-guided cut addition policies even when implemented with simple models.

Machine learning (ML) datasets, often perceived as neutral, inherently encapsulate abstract and disputed social constructs. Dataset curators frequently employ value-laden terms such as diversity, bias, and quality to characterize datasets. Despite their prevalence, these terms lack clear definitions and validation. Our research explores the implications of this issue by analyzing "diversity" across 135 image and text datasets. Drawing from social sciences, we apply principles from measurement theory to identify considerations and offer recommendations for conceptualizing, operationalizing, and evaluating diversity in datasets. Our findings have broader implications for ML research, advocating for a more nuanced and precise approach to handling value-laden properties in dataset construction.

Discrimination and calibration represent two important properties of survival analysis, with the former assessing the model's ability to accurately rank subjects and the latter evaluating the alignment of predicted outcomes with actual events. With their distinct nature, it is hard for survival models to simultaneously optimize both of them especially as many previous results found improving calibration tends to diminish discrimination performance. This paper introduces a novel approach utilizing *conformal regression* that can improve a model's calibration without degrading discrimination. We provide theoretical guarantees for the above claim, and rigorously validate the efficiency of our approach across 11 real-world datasets, showcasing its practical applicability and robustness in diverse scenarios.

In this work, we propose MagicPose, a diffusion-based model for 2D human pose and facial expression retargeting. Specifically, given a reference image, we aim to generate a person's new images by controlling the poses and facial expressions while keeping the identity unchanged. To this end, we propose a two-stage training strategy to disentangle human motions and appearance (e.g., facial expressions, skin tone, and dressing), consisting of (1) the pre-training of an appearance-control block and (2) learning appearance-disentangled pose control. Our novel design enables robust appearance control over generated human images, including body, facial attributes, and even background. By leveraging the prior knowledge of image diffusion models, MagicPose generalizes well to unseen human identities and complex poses without the need for additional fine-tuning. Moreover, the proposed model is easy to use and can be considered as a plug-in module/extension to Stable Diffusion. The project website is [here](https://boese0601.github.io/magicdance/). The code is available [here](https://github.com/Boese0601/MagicDance).

We focus on the task of learning the value function in the reinforcement learning (RL) setting. This task is often solved by updating a pair of online and target networks while ensuring that the parameters of these two networks are equivalent. We propose Lookahead-Replicate (LR), a new value-function approximation algorithm that is agnostic to this parameter-space equivalence. Instead, the LR algorithm is designed to maintain an equivalence between the two networks in the function space. This value-based equivalence is obtained by employing a new target-network update. We show that LR leads to a convergent behavior in learning the value function. We also present empirical results demonstrating that LR-based target-network updates significantly improve deep RL on the Atari benchmark.

The non-clairvoyant scheduling problem has gained new interest within learning-augmented algorithms, where the decision-maker is equipped with predictions without any quality guarantees. In practical settings, access to predictions may be reduced to specific instances, due to cost or data limitations. Our investigation focuses on scenarios where predictions for only $B$ job sizes out of $n$ are available to the algorithm. We first establish near-optimal lower bounds and algorithms in the case of perfect predictions. Subsequently, we present a learning-augmented algorithm satisfying the robustness, consistency, and smoothness criteria, and revealing a novel tradeoff between consistency and smoothness inherent in the scenario with a restricted number of predictions.

We propose a novel algorithmic framework for distributional reinforcement learning, based on learning finite-dimensional mean embeddings of return distributions. The framework reveals a wide variety of new algorithms for dynamic programming and temporal-difference algorithms that rely on the sketch Bellman operator, which updates mean embeddings with simple linear-algebraic computations. We provide asymptotic convergence theory, and examine the empirical performance of the algorithms on a suite of tabular tasks. Further, we show that this approach can be straightforwardly combined with deep reinforcement learning.

This work proposes a solution for the problem of training physics-informed networks under partial integro-differential equations. These equations require an infinite or a large number of neural evaluations to construct a single residual for training. As a result, accurate evaluation may be impractical, and we show that naive approximations at replacing these integrals with unbiased estimates lead to biased loss functions and solutions. To overcome this bias, we investigate three types of potential solutions: the deterministic sampling approaches, the double-sampling trick, and the delayed target method. We consider three classes of PDEs for benchmarking; one defining Poisson problems with singular charges and weak solutions of up to 10 dimensions, another involving weak solutions on electro-magnetic fields and a Maxwell equation, and a third one defining a Smoluchowski coagulation problem. Our numerical results confirm the existence of the aforementioned bias in practice and also show that our proposed delayed target approach can lead to accurate solutions with comparable quality to ones estimated with a large sample size integral. Our implementation is open-source and available at https://github.com/ehsansaleh/btspinn.

We provide an improved analysis of standard differentially private gradient descent for linear regression under the squared error loss. Under modest assumptions on the input, we characterize the distribution of the iterate at each time step. Our analysis leads to new results on the algorithm's accuracy: for a proper fixed choice of hyperparameters, the sample complexity depends only linearly on the dimension of the data. This matches the dimension-dependence of the (non-private) ordinary least squares estimator as well as that of recent private algorithms that rely on sophisticated adaptive gradient-clipping schemes (Varshney et al., 2022; Liu et al., 2023). Our analysis of the iterates' distribution also allows us to construct confidence intervals for the empirical optimizer which adapt automatically to the variance of the algorithm on a particular data set. We validate our theorems through experiments on synthetic data.

Diffusion models have established new state of the art in a multitude of computer vision tasks, including image restoration. Diffusion-based inverse problem solvers generate reconstructions of exceptional visual quality from heavily corrupted measurements. However, in what is widely known as the perception-distortion trade-off, the price of perceptually appealing reconstructions is often paid in declined distortion metrics, such as PSNR. Distortion metrics measure faithfulness to the observation, a crucial requirement in inverse problems. In this work, we propose a novel framework for inverse problem solving, namely we assume that the observation comes from a stochastic degradation process that gradually degrades and noises the original clean image. We learn to reverse the degradation process in order to recover the clean image. Our technique maintains consistency with the original measurement throughout the reverse process, and allows for great flexibility in trading off perceptual quality for improved distortion metrics and sampling speedup via early-stopping. We demonstrate the efficiency of our method on different high-resolution datasets and inverse problems, achieving great improvements over other state-of-the-art diffusion-based methods with respect to both perceptual and distortion metrics.

A common issue in learning decision-making policies in data-rich settings is spurious correlations in the offline dataset, which can be caused by hidden confounders. Instrumental variable (IV) regression, which utilises a key uncounfounded variable called the instrument, is a standard technique for learning causal relationships between confounded action, outcome and context variables. Most recent IV regression algorithms use a two-stage approach, where a deep neural network (DNN) estimator learnt in the first stage is directly plugged into the second stage, in which another DNN is used to estimate the causal effect. Naively plugging the estimator can cause heavy bias in the second stage, especially when regularisation bias is present in the first stage estimator. We propose DML-IV, a non-linear IV regression method that reduces the bias in two-stage IV regressions and effectively learns high-performing policies. We derive a novel learning objective to reduce bias and design the DML-IV algorithm following the double/debiased machine learning (DML) framework. The learnt DML-IV estimator has strong convergence rate and $O(N^{-1/2})$ suboptimality guarantees that match those when the dataset is unconfounded. DML-IV outperforms state-of-the-art IV regression methods on IV regression benchmarks and learns high-performing policies in the presence of instruments.

Supervised contrastive representation learning has been shown to be effective in various transfer learning scenarios. However, while asymmetric non-contrastive learning (ANCL) often outperforms its contrastive learning counterpart in self-supervised representation learning, the extension of ANCL to supervised scenarios is less explored. To bridge the gap, we study ANCL for supervised representation learning, coined SupSiam and SupBYOL, leveraging labels in ANCL to achieve better representations. The proposed supervised ANCL framework improves representation learning while avoiding collapse. Our analysis reveals that providing supervision to ANCL reduces intra-class variance, and the contribution of supervision should be adjusted to achieve the best performance. Experiments demonstrate the superiority of supervised ANCL across various datasets and tasks. The code is available at: https://github.com/JH-Oh-23/Sup-ANCL.

Large Language Models have recently gained significant attention in scientific discovery for their extensive knowledge and advanced reasoning capabilities. However, they encounter challenges in effectively simulating observational feedback and grounding it with language to propel advancements in physical scientific discovery. Conversely, human scientists undertake scientific discovery by formulating hypotheses, conducting experiments, and revising theories through observational analysis. Inspired by this, we propose to enhance the knowledge-driven, abstract reasoning abilities of LLMs with the computational strength of simulations. We introduce Scientific Generative Agent (SGA), a bilevel optimization framework: LLMs act as knowledgeable and versatile thinkers, proposing scientific hypotheses and reason about discrete components, such as physics equations or molecule structures; meanwhile, simulations function as experimental platforms, providing observational feedback and optimizing via differentiability for continuous parts, such as physical parameters. We conduct extensive experiments to demonstrate our framework's efficacy in constitutive law discovery and molecular design, unveiling novel solutions that differ from conventional human expectations yet remain coherent upon analysis.

Existing paradigms of pushing the state of the art require exponentially more training data in many fields. Coreset selection seeks to mitigate this growing demand by identifying the most efficient subset of training data. In this paper, we delve into geometry-based coreset methods and preliminarily link the geometry of data distribution with models' generalization capability in theoretics. Leveraging these theoretical insights, we propose a novel coreset construction method by selecting training samples to reconstruct the decision boundary of a deep neural network learned on the full dataset. Extensive experiments across various popular benchmarks demonstrate the superiority of our method over multiple competitors. For the first time, our method achieves a 50% data pruning rate on the ImageNet-1K dataset while sacrificing less than 1% in accuracy. Additionally, we showcase and analyze the remarkable cross-architecture transferability of the coresets derived from our approach.

Combining the predictions of multiple trained models through ensembling is generally a good way to improve accuracy by leveraging the different learned features of the models, however it comes with high computational and storage costs. Model fusion, the act of merging multiple models into one by combining their parameters reduces these costs but doesn't work as well in practice. Indeed, neural network loss landscapes are high-dimensional and non-convex and the minima found through learning are typically separated by high loss barriers. Numerous recent works have been focused on finding permutations matching one network features to the features of a second one, lowering the loss barrier on the linear path between them in parameter space. However, permutations are restrictive since they assume a one-to-one mapping between the different models' neurons exists. We propose a new model merging algorithm, CCA Merge, which is based on Canonical Correlation Analysis and aims to maximize the correlations between linear combinations of the model features. We show that our alignment method leads to better performances than past methods when averaging models trained on the same, or differing data splits. We also extend this analysis into the harder setting where more than 2 models are merged, and we find that CCA Merge works significantly better than past methods. Our code is publicly available at https://github.com/shoroi/align-n-merge

Distribution shifts are ubiquitous in real-world machine learning applications, posing a challenge to the generalization of models trained on one data distribution to another. We focus on scenarios where data distributions vary across multiple segments of the entire population and only make local assumptions about the differences between training and test (deployment) distributions within each segment. We propose a two-stage multiply robust estimation method to improve model performance on each individual segment for tabular data analysis. The method involves fitting a linear combination of the based models, learned using clusters of training data from multiple segments, followed by a refinement step for each segment. Our method is designed to be implemented with commonly used off-the-shelf machine learning models. We establish theoretical guarantees on the generalization bound of the method on the test risk. With extensive experiments on synthetic and real datasets, we demonstrate that the proposed method substantially improves over existing alternatives in prediction accuracy and robustness on both regression and classification tasks. We also assess its effectiveness on a user city prediction dataset from Meta.

Discovering features with synergistic interactions in multi-view data, that provide more information gain when considered together than when considered separately, is particularly valuable. This fosters a more comprehensive understanding of the target outcome from diverse perspectives (views). However, despite the increasing opportunities presented by multi-view data, surprisingly little attention has been paid to uncovering these crucial interactions. To address this gap, we formally define the problem of selecting synergistic and non-synergistic feature subsets in multi-view data, leveraging an information-theoretic concept known as interaction information. To this end, we introduce a novel deep learning-based feature selection method that identifies different interactions across multiple views, employing a Bernoulli relaxation technique to solve this intractable subset searching problem. Experiments on synthetic, semi-synthetic, and real-world multi-view datasets demonstrate that our model discovers relevant feature subsets with synergistic and non-synergistic interactions, achieving remarkable similarity to the ground truth. Furthermore, we corroborate the discovered features with supporting medical and scientific literature, underscoring its utility in elucidating complex dependencies and interactions in multi-view data.

The quadratic time and memory complexity inherent to self-attention mechanisms, with respect to sequence length, presents a critical computational bottleneck in the training and deployment of large-scale Transformer-based language models. Recent theoretical results indicate the intractability of sub-quadratic softmax attention approximation under reasonable complexity assumptions. This paper addresses this challenge by first demonstrating that polynomial attention with high degree can effectively replace softmax without sacrificing model quality. Next, we develop polynomial sketching techniques from numerical linear algebra to achieve linear-time polynomial attention with approximation guarantees. Crucially, our approach achieves this speedup without requiring the sparsification of attention matrices. We also present a block-based algorithm to apply causal masking efficiently. Combining these techniques, we provide *PolySketchFormer*, a practical linear-time Transformer architecture for language modeling that offers provable guarantees. We validate PolySketchFormer empirically by training language models capable of handling long contexts. These experiments utilize both synthetic and real-world datasets (PG19, Wikipedia and C4) on Google Cloud TPUs. For context lengths of 32k and GPT-2 style models, our model achieves 2x speedup in training compared to FlashAttention of the fastest configuration, with no observed degradation in quality across our experiments.

With increased power and prevalence of AI systems, it is ever more critical that AI systems are designed to serve *all*, i.e., people with diverse values and perspectives. However, aligning models to serve *pluralistic* human values remains an open research question. In this piece, we propose a roadmap to pluralistic alignment, specifically using large language models as a test bed. We identify and formalize three possible ways to define and operationalize pluralism in AI systems: 1) *Overton pluralistic* models that present a spectrum of reasonable responses; 2) *Steerably pluralistic* models that can steer to reflect certain perspectives; and 3) *Distributionally pluralistic* models that are well-calibrated to a given population in distribution. We also formalize and discuss three possible classes of *pluralistic benchmarks*: 1) *Multi-objective* benchmarks, 2) *Trade-off steerable* benchmarks that incentivize models to steer to arbitrary trade-offs, and 3) *Jury-pluralistic* benchmarks that explicitly model diverse human ratings. We use this framework to argue that current alignment techniques may be fundamentally limited for pluralistic AI; indeed, we highlight empirical evidence, both from our own experiments and from other work, that standard alignment procedures might *reduce* distributional pluralism in models, motivating the need for further research on pluralistic alignment.