ICML 2024 Papers

The turnstile data stream model offers the most flexible framework where data can be manipulated dynamically, i.e., rows, columns, and even single entries of an input matrix can be added, deleted, or updated multiple times in a data stream. We develop a novel algorithm for sampling rows $a_i$ of a matrix $A\in\mathbb{R}^{n\times d}$, proportional to their $\ell_p$ norm, when $A$ is presented in a turnstile data stream. Our algorithm not only returns the set of sampled row indexes, it also returns slightly perturbed rows $\tilde{a}_i \approx a_i$, and approximates their sampling probabilities up to $\varepsilon$ relative error. When combined with preconditioning techniques, our algorithm extends to $\ell_p$ leverage score sampling over turnstile data streams. With these properties in place, it allows us to simulate subsampling constructions of coresets for important regression problems to operate over turnstile data streams with very little overhead compared to their respective off-line subsampling algorithms. For logistic regression, our framework yields the first algorithm that achieves a $(1+\varepsilon)$ approximation and works in a turnstile data stream using polynomial sketch/subsample size, improving over $O(1)$ approximations, or $\exp(1/\varepsilon)$ sketch size of previous work. We compare experimentally to plain oblivious sketching and plain leverage score sampling algorithms for $\ell_p$ and logistic regression.

Due to the high computational load of modern numerical simulation, there is a demand for approaches that would reduce the size of discrete problems while keeping the accuracy reasonable. In this work, we present an original algorithm to coarsen an unstructured grid based on the concepts of differentiable physics. We achieve this by employing $k$-means clustering, autodifferentiation and stochastic minimization algorithms. We demonstrate performance of the designed algorithm on two PDEs: a linear parabolic equation which governs slightly compressible fluid flow in porous media and the wave equation. Our results show that in the considered scenarios, we reduced the number of grid points up to 10 times while preserving the modeled variable dynamics in the points of interest. The proposed approach can be applied to the simulation of an arbitrary system described by evolutionary partial differential equations.

Machine Learning (ML) has emerged as a promising alternative to numerical methods for physics-based simulation due to its flexibility and efficiency. Flood modeling is a key case study for ML-based simulation due to its relevance as a tool for supporting preventive and emergency measures to mitigate flood risks. However, the complexity of the topography or domain (ground elevation) and the sparsity of the time-evolving precipitations (external forcing) can be challenging for most existing ML approaches for simulating flooding processes in space and time. Another critical challenge is incorporating physics domain knowledge (hydraulics) into these data-driven models. This paper addresses these challenges by introducing a hydraulics-informed graph neural network for flood simulation. Given a (geographical) region and precipitation data, our model predicts water depths in an auto-regressive fashion. We propose a message-passing framework inspired by the conservation of momentum and mass expressed in the shallow-water equations, which describe the physical process of a flooding event. Empirical results on a dataset covering 9 regions and 7 historical precipitation events demonstrate that our model outperforms the best baseline, and can capture the propagation of water flow more effectively, especially at the very early stage of the flooding event when the amount of water in the domain is scarce. Differently from some of the most recent methods for ML-based simulation, which tend to work well only when the domain is a smooth surface (e.g., flat terrain), we show that our solution achieves accurate results for real ground elevation data.

Many machine learning problems can be seen as approximating a *target* distribution using a *particle* distribution by minimizing their statistical discrepancy. Wasserstein Gradient Flow can move particles along a path that minimizes the $f$-divergence between the target and particle distributions. To move particles, we need to calculate the corresponding velocity fields derived from a density ratio function between these two distributions. Previous works estimated such density ratio functions and then differentiated the estimated ratios. These approaches may suffer from overfitting, leading to a less accurate estimate of the velocity fields. Inspired by non-parametric curve fitting, we directly estimate these velocity fields using interpolation techniques. We prove that our estimators are consistent under mild conditions. We validate their effectiveness using novel applications on domain adaptation and missing data imputation. The code for reproducing our results can be found at https://github.com/anewgithubname/gradest2.

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.

Time series analysis is essential for comprehending the complexities inherent in various real-world systems and applications. Although large language models (LLMs) have recently made significant strides, the development of artificial general intelligence (AGI) equipped with time series analysis capabilities remains in its nascent phase. Most existing time series models heavily rely on domain knowledge and extensive model tuning, predominantly focusing on prediction tasks. In this paper, we argue that current LLMs have the potential to revolutionize time series analysis, thereby promoting efficient decision-making and advancing towards a more universal form of time series analytical intelligence. Such advancement could unlock a wide range of possibilities, including time series modality switching and question answering. We encourage researchers and practitioners to recognize the potential of LLMs in advancing time series analysis and emphasize the need for trust in these related efforts. Furthermore, we detail the seamless integration of time series analysis with existing LLM technologies and outline promising avenues for future research.

The Robust Satisficing (RS) model is an emerging approach to robust optimization, offering streamlined procedures and robust generalization across various applications. However, the statistical theory of RS remains unexplored in the literature. This paper fills in the gap by comprehensively analyzing the theoretical properties of the RS model. Notably, the RS structure offers a more straightforward path to deriving statistical guarantees compared to the seminal Distributionally Robust Optimization (DRO), resulting in a richer set of results. In particular, we establish two-sided confidence intervals for the optimal loss without the need to solve a minimax optimization problem explicitly. We further provide finite-sample generalization error bounds for the RS optimizer. Importantly, our results extend to scenarios involving distribution shifts, where discrepancies exist between the sampling and target distributions. Our numerical experiments show that the RS model consistently outperforms the baseline empirical risk minimization in small-sample regimes and under distribution shifts. Furthermore, compared to the DRO model, the RS model exhibits lower sensitivity to hyperparameter tuning, highlighting its practicability for robustness considerations.

The increasing size of large language models (LLMs) traditionally requires low-precision integer formats to meet strict latency and power demands. Yet recently, alternative formats such as Normal Float (NF4) have increased model accuracy at the cost of increased chip area. In this work, we first conduct a large-scale analysis of LLM weights and activations across 30 networks and conclude that most distributions follow a Student's t-distribution. We then derive a new theoretically optimal format, Student Float (SF4), that improves over NF4 across modern LLMs, for example increasing the average accuracy on LLaMA2-7B by 0.76% across tasks. Using this format as a high-accuracy reference, we then propose augmenting E2M1 with two variants of *supernormal* support for higher model accuracy. Finally, we explore the quality and efficiency frontier across 11 datatypes by evaluating their model accuracy and hardware complexity. We discover a Pareto curve composed of INT4, E2M1, and E2M1 with supernormal support, which offers a continuous tradeoff between model accuracy and chip area. For example, E2M1 with supernormal support increases the accuracy of Phi-2 by up to 2.19% with 1.22% area overhead, enabling more LLM-based applications to be run at four bits. The supporting code is hosted at https://github.com/cornell-zhang/llm-datatypes.

This work introduces reduced models based on Continuous Low Rank Adaptation (CoLoRA) that pre-train neural networks for a given partial differential equation and then continuously adapt low-rank weights in time to rapidly predict the evolution of solution fields at new physics parameters and new initial conditions. The adaptation can be either purely data-driven or via an equation-driven variational approach that provides Galerkin-optimal approximations. Because CoLoRA approximates solution fields locally in time, the rank of the weights can be kept small, which means that only few training trajectories are required offline so that CoLoRA is well suited for data-scarce regimes. Predictions with CoLoRA are orders of magnitude faster than with classical methods and their accuracy and parameter efficiency is higher compared to other neural network approaches.

The complex and unpredictable nature of deep neural networks prevents their safe use in many high-stakes applications. There have been many techniques developed to interpret deep neural networks, but all have substantial limitations. Algorithmic tasks have proven to be a fruitful test ground for interpreting a neural network end-to-end. Building on previous work, we completely reverse engineer fully connected one-hidden layer networks that have ``grokked'' the arithmetic of the permutation groups $S_5$ and $S_6$. The models discover the true subgroup structure of the full group and converge on neural circuits that decompose the group arithmetic using the permutation group's subgroups. We relate how we reverse engineered the model's mechanisms and confirmed our theory was a faithful description of the circuit's functionality. We also draw attention to current challenges in conducting interpretability research by comparing our work to Chughtai et al. (2023) which alleges to find a different algorithm for this same problem.

In many real-world applications, it is hard to provide a reward signal in each step of a Reinforcement Learning (RL) process and more natural to give feedback when an episode ends. To this end, we study the recently proposed model of RL with Aggregate Bandit Feedback (RL-ABF), where the agent only observes the sum of rewards at the end of an episode instead of each reward individually. Prior work studied RL-ABF only in tabular settings, where the number of states is assumed to be small. In this paper, we extend ABF to linear function approximation and develop two efficient algorithms with near-optimal regret guarantees: a value-based optimistic algorithm built on a new randomization technique with a Q-functions ensemble, and a policy optimization algorithm that uses a novel hedging scheme over the ensemble.

We introduce and study a family of online metric problems with long-term constraints. In these problems, an online player makes decisions $\mathbf{x}_t$ in a metric space $(X,d)$ to simultaneously minimize their hitting cost $f_t(\mathbf{x}_t)$ and switching cost as determined by the metric. Over the time horizon $T$, the player must satisfy a long-term demand constraint $\sum_t c(\mathbf{x}_t) \geq 1$, where $c(\mathbf{x}_t)$ denotes the fraction of demand satisfied at time $t$. Such problems can find a wide array of applications to online resource allocation in sustainable energy/computing systems. We devise optimal competitive and learning-augmented algorithms for the case of bounded hitting cost gradients and weighted $\ell_1$ metrics, and further show that our proposed algorithms perform well in numerical experiments.

We consider achieving equivariance in machine learning systems via frame averaging. Current frame averaging methods involve a costly sum over large frames or rely on sampling-based approaches that only yield approximate equivariance. Here, we propose Minimal Frame Averaging (MFA), a mathematical framework for constructing provably minimal frames that are exactly equivariant. The general foundations of MFA also allow us to extend frame averaging to more groups than previously considered, including the Lorentz group for describing symmetries in space-time, and the unitary group for complex-valued domains. Results demonstrate the efficiency and effectiveness of encoding symmetries via MFA across a diverse range of tasks, including $n$-body simulation, top tagging in collider physics, and relaxed energy prediction. Our code is available at https://github.com/divelab/MFA.

While semidefinite programming (SDP) has traditionally been limited to moderate-sized problems, recent algorithms augmented with matrix sketching techniques have enabled solving larger SDPs. However, these methods achieve scalability at the cost of an increase in the number of necessary iterations, resulting in slower convergence as the problem size grows. Furthermore, they require iteration-dependent parameter schedules that prohibit effective utilization of warm-start initializations important in practical applications with incrementally-arriving data or mixed-integer programming. We present Unified Spectral Bundling with Sketching (USBS), a provably correct, fast and scalable algorithm for solving massive SDPs that can leverage a warm-start initialization to further accelerate convergence. Our proposed algorithm is a spectral bundle method for solving general SDPs containing both equality and inequality constraints. Moveover, when augmented with an optional matrix sketching technique, our algorithm achieves the dramatically improved scalability of previous work while sustaining convergence speed. We empirically demonstrate the effectiveness of our method across multiple applications, with and without warm-starting. For example, USBS provides a 500x speed-up over the state-of-the-art scalable SDP solver on an instance with over 2 billion decision variables. We make our implementation in pure JAX publicly available.

WebAssembly enables near-native execution in web applications and is increasingly adopted for tasks that demand high performance and robust security. However, its assembly-like syntax, implicit stack machine, and low-level data types make it extremely difficult for human developers to understand, spurring the need for effective WebAssembly reverse engineering techniques. In this paper, we propose StackSight, a novel neurosymbolic approach that combines Large Language Models (LLMs) with advanced program analysis to decompile complex WebAssembly code into readable C++ snippets. StackSight visualizes and tracks virtual stack alterations via a static analysis algorithm and then applies chain-of-thought prompting to harness LLM's complex reasoning capabilities. Evaluation results show that StackSight significantly improves WebAssembly decompilation. Our user study also demonstrates that code snippets generated by StackSight have significantly higher win rates and enable a better grasp of code semantics.

AI assistants powered by Large Language Models (LLMs) have demonstrated impressive performance in various tasks. However, LLMs still make factual errors in knowledge-intensive tasks such as open-domain question answering. These untruthful responses from AI assistants can pose significant risks in practical applications. Therefore, in this paper, we ask the question **Can AI assistants know what they don't know and express this awareness through natural language?** To investigate this, we construct a model-specific "I don't know" (Idk) dataset. This dataset includes Supervised Fine-tuning data and preference data, categorizing questions based on whether the assistant knows or does not know the answers. Then, we align the assistant with its corresponding Idk dataset using different alignment methods, including Supervised Fine-tuning and preference optimization. Experimental results show that, after alignment with the Idk dataset, the assistant is more capable of declining to answer questions outside its knowledge scope. The assistant aligned with the Idk dataset shows significantly higher truthfulness than the original assistant.

Experimental design techniques such as active search and Bayesian optimization are widely used in the natural sciences for data collection and discovery. However, existing techniques tend to favor exploitation over exploration of the search space, which causes them to get stuck in local optima. This _collapse_ problem prevents experimental design algorithms from yielding diverse high-quality data. In this paper, we extend the Vendi scores—a family of interpretable similarity-based diversity metrics—to account for quality. We then leverage these *quality-weighted Vendi scores* to tackle experimental design problems across various applications, including drug discovery, materials discovery, and reinforcement learning. We found that quality-weighted Vendi scores allow us to construct policies for experimental design that flexibly balance quality and diversity, and ultimately assemble rich and diverse sets of high-performing data points. Our algorithms led to a 70%–170% increase in the number of effective discoveries compared to baselines.

Optimization problems with access to only zeroth-order information of the objective function on Riemannian manifolds arise in various applications, spanning from statistical learning to robot learning. While various zeroth-order algorithms have been proposed in Euclidean space, they are not inherently designed to handle the challenging constraints imposed by Riemannian manifolds. The proper adaptation of zeroth-order techniques to Riemannian manifolds remained unknown until the pioneering work of (Li et al., 2023a). However, zeroth-order algorithms are widely observed to converge slowly and be unstable in practice. To alleviate these issues, we propose a Riemannian accelerated zeroth-order algorithm with improved robustness. Regarding efficiency, our accelerated algorithm has the function query complexity of $\mathcal{O}(\epsilon^{-7/4}d)$ for finding an $\epsilon$-approximate first-order stationary point. By introducing a small perturbation, it exhibits a function query complexity of $\tilde{\mathcal{O}}(\epsilon^{-7/4}d)$ for seeking a second-order stationary point with a high probability, matching state-of-the-art result in Euclidean space. Moreover, we further establish the almost sure convergence in the asymptotic sense through the Stable Manifold Theorem. Regarding robustness, our algorithm requires larger smoothing parameters in the order of $\tilde{\mathcal{O}}(\epsilon^{7/8}d^{-1/2})$, improving the existing result by a factor of $\tilde{\mathcal{O}}(\epsilon^{3/4})$.

Neural Ordinary Differential Equations (ODEs) have shown promise in learning continuous dynamics. However, their slow training and inference speed hinder wider applications. In this paper, we propose to optimize Neural ODEs from a spatial and temporal perspective, drawing inspiration from control theory. We aim to find a reasonable depth of the network, accelerating both training and inference while maintaining network performance. Two approaches are proposed. One reformulates training as a minimum-time optimal control problem directly in a single stage to search for the terminal time and network weights. The second approach uses pre-training coupled with a Lyapunov method in an initial stage, and then at a secondary stage introduces a safe terminal time updating mechanism in the forward direction. Experimental results demonstrate the effectiveness of speeding up Neural ODEs.