ICML 2024 Papers

In this paper, we present Partially Stochastic Infinitely Deep Bayesian Neural Networks, a novel family of architectures that integrates partial stochasticity into the framework of infinitely deep neural networks. Our new class of architectures is designed to improve the computational efficiency of existing architectures at training and inference time. To do this, we leverage the advantages of partial stochasticity in the infinite-depth limit which include the benefits of full stochasticity e.g. robustness, uncertainty quantification, and memory efficiency, whilst improving their limitations around computational complexity. We present a variety of architectural configurations, offering flexibility in network design including different methods for weight partition. We also provide mathematical guarantees on the expressivity of our models by establishing that our network family qualifies as Universal Conditional Distribution Approximators. Lastly, empirical evaluations across multiple tasks show that our proposed architectures achieve better downstream task performance and uncertainty quantification than their counterparts while being significantly more efficient. The code can be found at https://github.com/Sergio20f/part_stoch_inf_deep

The incredible success of transformers on sequence modeling tasks can be largely attributed to the self-attention mechanism, which allows information to be transferred between different parts of a sequence. Self-attention allows transformers to encode causal structure which makes them particularly suitable for sequence modeling. However, the process by which transformers learn such causal structure via gradient-based training algorithms remains poorly understood. To better understand this process, we introduce an in-context learning task that requires learning latent causal structure. We prove that gradient descent on a simplified two-layer transformer learns to solve this task by encoding the latent causal graph in the first attention layer. The key insight of our proof is that the gradient of the attention matrix encodes the mutual information between tokens. As a consequence of the data processing inequality, the largest entries of this gradient correspond to edges in the latent causal graph. As a special case, when the sequences are generated from in-context Markov chains, we prove that transformers learn an induction head (Olsson et al., 2022). We confirm our theoretical findings by showing that transformers trained on our in-context learning task are able to recover a wide variety of causal structures.

Multistep returns, such as $n$-step returns and $\lambda$-returns, are commonly used to improve the sample efficiency of reinforcement learning (RL) methods. The variance of the multistep returns becomes the limiting factor in their length; looking too far into the future increases variance and reverses the benefits of multistep learning. In our work, we demonstrate the ability of compound returns—weighted averages of $n$-step returns—to reduce variance. We prove for the first time that any compound return with the same contraction modulus as a given $n$-step return has strictly lower variance. We additionally prove that this variance-reduction property improves the finite-sample complexity of temporal-difference learning under linear function approximation. Because general compound returns can be expensive to implement, we introduce two-bootstrap returns which reduce variance while remaining efficient, even when using minibatched experience replay. We conduct experiments showing that compound returns often increase the sample efficiency of $n$-step deep RL agents like DQN and PPO.

Due to the growing complexity of modern Integrated Circuits (ICs), there is a need for automated circuit design methods. Recent years have seen increasing research in hardware design language generation to facilitate the design process. In this work, we propose a Verilog generation framework, BetterV, which fine-tunes large language models (LLMs) on processed domain-specific datasets and incorporates generative discriminators for guidance on particular design demands. Verilog modules are collected, filtered, and processed from the internet to form a clean and abundant dataset. Instruct-tuning methods are specially designed to fine-tune the LLMs to understand knowledge about Verilog. Furthermore, data are augmented to enrich the training set and are also used to train a generative discriminator on particular downstream tasks, providing guidance for the LLMs to optimize Verilog implementation. BetterV has the ability to generate syntactically and functionally correct Verilog, outperforming GPT-4 on the VerilogEval benchmark. With the help of task-specific generative discriminators, BetterV achieves remarkable improvements on various electronic design automation (EDA) downstream tasks, including netlist node reduction for synthesis and verification runtime reduction with Boolean Satisfiability (SAT) solving.

We introduce **S**yntax-**A**ware **F**ill-**i**n-the-**M**iddle (SAFIM), a new benchmark for evaluating Large Language Models (LLMs) on the code Fill-in-the-Middle (FIM) task. This benchmark focuses on syntax-aware completions of program structures such as code blocks and conditional expressions, and includes 17,720 examples from multiple programming languages, sourced from recent code submissions after April 2022 to minimize data contamination. SAFIM provides a robust framework with various prompt designs and novel syntax-aware post-processing techniques, facilitating accurate and fair comparisons across LLMs. Our comprehensive evaluation of 15 LLMs shows that FIM pretraining not only enhances FIM proficiency but also improves Left-to-Right (L2R) inference using LLMs. Our findings challenge conventional beliefs and suggest that pretraining methods and data quality have more impact than model size. SAFIM thus serves as a foundational platform for future research in effective pretraining strategies for code LLMs. The evaluation toolkit and dataset are available at https://github.com/gonglinyuan/safim, and the leaderboard is available at https://safimbenchmark.com.

Post-training quantization (PTQ) for vision transformers (ViTs) has garnered significant attention due to its efficiency in compressing models. However, existing methods typically overlook the intricate interdependence between quantized weight and activation, leading to considerable quantization error. In this paper, we propose ERQ, a two-step PTQ approach meticulously crafted to sequentially reduce the quantization error arising from activation and weight quantization. ERQ first introduces Activation quantization error reduction (Aqer) that strategically formulates the minimization of activation quantization error as a Ridge Regression problem, tackling it by updating weights with full-precision. Subsequently, ERQ introduces Weight quantization error reduction (Wqer) that adopts an iterative approach to mitigate the quantization error induced by weight quantization. In each iteration, an empirically derived, efficient proxy is employed to refine the rounding directions of quantized weights, coupled with a Ridge Regression solver to curtail weight quantization error. Experimental results attest to the effectiveness of our approach. Notably, ERQ surpasses the state-of-the-art GPTQ by 22.36% in accuracy for W3A4 ViT-S.

In this paper, we first present an explanation regarding the common occurrence of spikes in the training loss when neural networks are trained with stochastic gradient descent (SGD). We provide evidence that the spikes in the training loss of SGD are "catapults", an optimization phenomenon originally observed in GD with large learning rates in Lewkowycz et al. (2020). We empirically show that these catapults occur in a low-dimensional subspace spanned by the top eigenvectors of the tangent kernel, for both GD and SGD. Second, we posit an explanation for how catapults lead to better generalization by demonstrating that catapults increase feature learning by increasing alignment with the Average Gradient Outer Product (AGOP) of the true predictor. Furthermore, we demonstrate that a smaller batch size in SGD induces a larger number of catapults, thereby improving AGOP alignment and test performance.

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.

Large Language Model (LLM) agents, capable of performing a broad range of actions, such as invoking tools and controlling robots, show great potential in tackling real-world challenges. LLM agents are typically prompted to produce actions by generating JSON or text in a pre-defined format, which is usually limited by constrained action space (e.g., the scope of pre-defined tools) and restricted flexibility (e.g., inability to compose multiple tools). This work proposes to use executable Python **code** to consolidate LLM agents' **act**ions into a unified action space (**CodeAct**). Integrated with a Python interpreter, CodeAct can execute code actions and dynamically revise prior actions or emit new actions upon new observations through multi-turn interactions. Our extensive analysis of 17 LLMs on API-Bank and a newly curated benchmark shows that CodeAct outperforms widely used alternatives (up to 20% higher success rate). The encouraging performance of CodeAct motivates us to build an open-source LLM agent that interacts with environments by executing interpretable code and collaborates with users using natural language. To this end, we collect an instruction-tuning dataset CodeActInstruct that consists of 7k multi-turn interactions using CodeAct. We show that it can be used with existing data to improve models in agent-oriented tasks without compromising their general capability. CodeActAgent, finetuned from Llama2 and Mistral, is integrated with Python interpreter and uniquely tailored to perform sophisticated tasks (e.g., model training) using existing libraries and autonomously self-debug.

We present X-MDPT ($\underline{Cross}$-view $\underline{M}$asked $\underline{D}$iffusion $\underline{P}$rediction $\underline{T}$ransformers), a novel diffusion model designed for pose-guided human image generation. X-MDPT distinguishes itself by employing masked diffusion transformers that operate on latent patches, a departure from the commonly-used Unet structures in existing works. The model comprises three key modules: 1) a denoising diffusion Transformer, 2) an aggregation network that consolidates conditions into a single vector for the diffusion process, and 3) a mask cross-prediction module that enhances representation learning with semantic information from the reference image. X-MDPT demonstrates scalability, improving FID, SSIM, and LPIPS with larger models. Despite its simple design, our model outperforms state-of-the-art approaches on the DeepFashion dataset while exhibiting efficiency in terms of training parameters, training time, and inference speed. Our compact 33MB model achieves an FID of 7.42, surpassing a prior Unet latent diffusion approach (FID 8.07) using only $11\times$ fewer parameters. Our best model surpasses the pixel-based diffusion with $\frac{2}{3}$ of the parameters and achieves $5.43 \times$ faster inference. The code is available at https://github.com/trungpx/xmdpt.

Partial identification (PI) presents a significant challenge in causal inference due to the incomplete measurement of confounders. Given that obtaining auxiliary variables of confounders is not always feasible and relies on untestable assumptions, researchers are encouraged to explore the internal information of latent confounders without external assistance. However, these prevailing PI results often lack precise mathematical measurement from observational data or assume that the information pertaining to confounders falls within extreme scenarios. In our paper, we reassess the significance of the marginal confounder distribution in PI. We refrain from imposing additional restrictions on the marginal confounder distribution, such as entropy or mutual information. Instead, we establish the closed-form tight PI for any possible P(U) in the discrete case. Furthermore, we establish the if and only if criterion for discerning whether the marginal confounder information leads to non-vanilla PI regions. This reveals a fundamental negative result wherein the marginal confounder information minimally contributes to PI as the confounder’s cardinality increases. Our theoretical findings are supported by experiments.

Recent studies on online reinforcement learning (RL) have demonstrated the advantages of learning multiple behaviors from a single task, as in the case of few-shot adaptation to a new environment. Although this approach is expected to yield similar benefits in offline RL, appropriate methods for learning multiple solutions have not been fully investigated in previous studies. In this study, we therefore addressed the problem of finding multiple solutions from a single task in offline RL. We propose algorithms that can learn multiple solutions in offline RL, and empirically investigate their performance. Our experimental results show that the proposed algorithm learns multiple qualitatively and quantitatively distinctive solutions in offline RL.

In this paper, we study hybrid neural representations for spherical data, a domain of increasing relevance in scientific research. In particular, our work focuses on weather and climate data as well as cosmic microwave background (CMB) data. Although previous studies have delved into coordinate-based neural representations for spherical signals, they often fail to capture the intricate details of highly nonlinear signals. To address this limitation, we introduce a novel approach named Hybrid Neural Representations for Spherical data (HNeR-S). Our main idea is to use spherical feature-grids to obtain positional features which are combined with a multi-layer perceptron to predict the target signal. We consider feature-grids with equirectangular and hierarchical equal area isolatitude pixelization structures that align with weather data and CMB data, respectively. We extensively verify the effectiveness of our HNeR-S for regression, super-resolution, temporal interpolation, and compression tasks.

We propose a two-stage optimization formulation for the memory retrieval dynamics of modern Hopfield models, termed $\mathtt{U\text{-}Hop}$. Our key contribution is a learnable feature map $\Phi$ which transforms the Hopfield energy function into a kernel space. This transformation ensures convergence between the local minima of energy and the fixed points of retrieval dynamics within the kernel space. Consequently, the kernel norm induced by $\Phi$ serves as a novel similarity measure. It utilizes the stored memory patterns as learning data to enhance memory capacity across all modern Hopfield models. Specifically, we accomplish this by constructing a separation loss $\mathcal{L}_\Phi$ that separates the local minima of kernelized energy by separating stored memory patterns in kernel space. Methodologically, $\mathtt{U\text{-}Hop}$ memory retrieval process consists of: **(Stage I:)** minimizing separation loss for a more uniformed memory (local minimum) distribution, followed by **(Stage II:)** standard Hopfield energy minimization for memory retrieval. This results in significant reduction of possible meta-stable states in the Hopfield energy function, thus preventing memory confusion. Empirically, with real-world datasets, we demonstrate that $\mathtt{U\text{-}Hop}$ outperforms all existing modern Hopfield models and SOTA similarity measures, achieving a substantial margin in both associative memory retrieval and deep learning tasks. Code is available at [GitHub](https://github.com/MAGICS-LAB/UHop); future updates are on [arXiv](https://arxiv.org/abs/2404.03827).

Large language models (LLMs) have exhibited impressive capabilities in comprehending complex instructions. However, their blind adherence to provided instructions has led to concerns regarding risks of malicious use. Existing defence mechanisms, such as model fine-tuning or output censorship methods have proven to be fallible at ensuring that LLMs do not return semantically impermissible responses. We present fundamental limitations of verifying the semantic properties of LLM outputs and identifying compositional threats, illustrating inherent challenges of current approaches to censoring LLM outputs. Specifically, we demonstrate that semantic censorship can be perceived as an undecidable problem, and semantic properties of LLM outputs can become impossible to verify when the LLM is capable of providing "encrypted" outputs. We further show challenges of censorship can extend beyond just semantic censorship, as attackers can reconstruct impermissible outputs from a collection of permissible ones. Consequently, we call for a re-evaluation of the problem of censorship and its goals, stressing the need for new definitions and approaches to censorship. In addition, we provide an initial attempt toward achieving this goal through syntactic censorship, drawing from a security perspective to design censorship methods that can provide guarantees.

Federated learning (FL) has emerged as a widely adopted training paradigm for privacy-preserving machine learning. While the SGD-based FL algorithms have demonstrated considerable success in the past, there is a growing trend towards adopting adaptive federated optimization methods, particularly for the training of large-scale models. However, the conventional synchronous aggregation design poses a significant challenge to the practical deployment of those adaptive federated optimization methods, particularly in the presence of straggler clients. To fill this research gap, this paper introduces federated adaptive asynchronous optimization, named FADAS, a novel method that incorporates asynchronous updates into adaptive federated optimization with provable guarantees. To further enhance the efficiency and resilience of our proposed method in scenarios with significant asynchronous delays, we also extend FADAS with a delay-adaptive learning adjustment strategy. We rigorously establish the convergence rate of the proposed algorithms and empirical results demonstrate the superior performance of FADAS over other asynchronous FL baselines.

Machine learning (ML) has been actively adopted in Linear Programming (LP) and Mixed-Integer Linear Programming (MILP), whose potential is hindered by instance scarcity. Current synthetic instance generation methods often fall short in closely mirroring the distribution of original datasets or ensuring the feasibility and boundedness of the generated data — a critical requirement for obtaining reliable supervised labels in model training. In this paper, we present a diffusion-based LP/MILP instance generative framework called MILP-FBGen. It strikes a balance between structural similarity and novelty while maintaining feasibility/boundedness via a meticulously designed structure-preserving generation module and a feasibility/boundedness-constrained sampling module. Our method shows superiority on two fronts: 1) preservation of key properties (hardness, feasibility, and boundedness) of LP/MILP instances, and 2) enhanced performance on downstream tasks. Extensive studies show two-fold superiority that our method ensures higher distributional similarity and 100% feasibility in both easy and hard datasets, surpassing current state-of-the-art techniques.

In this paper, we investigate a Multi-Armed Bandit (MAB) setting where an arm exits the game if the algorithm continuously neglects it. This setup is motivated by real-world scenarios, such as online advertising and crowdsourcing, where arms only gain benefits after being pulled by the algorithm. We identify the intrinsic hardness of this problem and limitations in existing approaches. We propose FC-SE algorithm with expected regret upper bounds as our solution to this problem. As an extension, we even allow new arms to enter after the game starts and design FC-Entry algorithm with performance guarantees for this setup. Finally, we conduct experiments to validate our theoretical results.

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.