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Probabilistic Methods · Gaussian Processes

Frida Viset, Frederiek Wesel, Arno Solin, Anton Kullberg

The Hilbert-space Gaussian process (HGP) approach offers a hyperparameter-independent basis function approximation for speeding up Gaussian process (GP) inference by projecting the GP onto $M$ basis functions. These properties result in a favorable data-independent $\mathcal{O}(M^3)$ computational complexity during hyperparameter optimization but require a dominating one-time precomputation of the precision matrix costing $\mathcal{O}(NM^2)$ operations. In this paper, we lower this dominating computational complexity to $\mathcal{O}(NM)$ with no additional approximations. We can do this because we realize that the precision matrix can be split into a sum of Hankel-Toeplitz matrices, each having $\mathcal{O}(M)$ unique entries. Based on this realization we propose computing only these unique entries at $\mathcal{O}(NM)$ costs. Further, we develop two theorems that prescribe sufficient conditions for the complexity reduction to hold generally for a wide range of other approximate GP models, such as the Variational Fourier features approach. The two theorems do this with no assumptions on the data and no additional approximations of the GP models themselves. Thus, our contribution provides a pure speed-up of several existing, widely used, GP approximations, without further approximations

Deep Learning · Everything Else

Leonardo Ferreira Guilhoto, Paris Perdikaris

This paper explores alternative formulations of the Kolmogorov Superposition Theorem (KST) as a foundation for neural network design. The original KST formulation, while mathematically elegant, presents practical challenges due to its limited insight into the structure of inner and outer functions and the large number of unknown variables it introduces. Kolmogorov-Arnold Networks (KANs) leverage KST for function approximation, but they have faced scrutiny due to mixed results compared to traditional multilayer perceptrons (MLPs) and practical limitations imposed by the original KST formulation. To address these issues, we introduce ActNet, a scalable deep learning model that builds on the KST and overcomes some of the drawbacks of Kolmogorov's original formulation. We evaluate ActNet in the context of Physics-Informed Neural Networks (PINNs), a framework well-suited for leveraging KST's strengths in low-dimensional function approximation, particularly for simulating partial differential equations (PDEs). In this challenging setting, where models must learn latent functions without direct measurements, ActNet consistently outperforms KANs across multiple benchmarks and is competitive against the current best MLP-based approaches. These results present ActNet as a promising new direction for KST-based deep learning applications, particularly in scientific computing and PDE simulation tasks.

Probabilistic Methods · Bayesian Models and Methods

Rui Li, Marcus Klasson, Arno Solin, Martin Trapp

The rising interest in Bayesian deep learning (BDL) has led to a plethora of methods for estimating the posterior distribution. However, efficient computation of inferences, such as predictions, has been largely overlooked with Monte Carlo integration remaining the standard. In this work we examine streamlining prediction in BDL through a single forward pass without sampling. For this, we use local linearisation of activation functions and local Gaussian approximations at linear layers. Thus allowing us to analytically compute an approximation of the posterior predictive distribution. We showcase our approach for both MLP and transformers, such as ViT and GPT-2, and assess its performance on regression and classification tasks.Open-source library: https://github.com/AaltoML/SUQ.

Probabilistic Methods · Everything Else

Domokos M. Kelen, Ádám Jung, Péter Kersch, Andras Benczur

Quantifying uncertainty is an essential part of predictive modeling, especially in the context of high-stakes decision-making. While classification output includes data uncertainty by design in the form of class probabilities, the regression task generally aims only to predict the expected value of the target variable. Probabilistic extensions often assume parametric distributions around the expected value, optimizing the likelihood over the resulting explicit densities. However, using parametric distributions can limit practical applicability, making it difficult for models to capture skewed, multi-modal, or otherwise complex distributions. In this paper, we propose optimizing a novel nondeterministic neural network regression architecture for loss functions derived from a sample-based approximation of the continuous ranked probability score (CRPS), enabling a truly distribution-free approach by learning to sample from the target's aleatoric distribution, rather than predicting explicit densities. Our approach allows the model to learn well-calibrated, arbitrary uni- and multivariate output distributions. We evaluate the method on a variety of synthetic and real-world tasks, including uni- and multivariate problems, function inverse approximation, and standard regression uncertainty benchmarks. Finally, we make all experiment code publicly available.

Theory · Reinforcement Learning and Planning

XiangCheng Zhang, Fang Kong, Baoxiang Wang, Shuai Li

Learning Markov decision processes (MDP) in an adversarial environment has been a challenging problem. The problem becomes even more challenging with function approximation since the underlying structure of the loss function and transition kernel are especially hard to estimate in a varying environment. In fact, the state-of-the-art results for linear adversarial MDP achieve a regret of $\tilde{\mathcal{O}}({K^{6/7}})$ ($K$ denotes the number of episodes), which admits a large room for improvement. In this paper, we propose a novel explore-exploit algorithm framework and investigate the problem with a new view, which reduces linear MDP into linear optimization by subtly setting the feature maps of the bandit arms of linear optimization. This new technique, under an exploratory assumption, yields an improved bound of $\tilde{\mathcal{O}}({K^{4/5}})$ for linear adversarial MDP without access to a transition simulator. The new view could be of independent interest for solving other MDP problems that possess a linear structure.

Yossi Gandelsman, Alexei Efros, Jacob Steinhardt

We interpret the function of individual neurons in CLIP by automatically describing them using text. Analyzing the direct effects (i.e. the flow from a neuron through the residual stream to the output) or the indirect effects (overall contribution) fails to capture the neurons' function in CLIP. Therefore, we present the "second-order lens", analyzing the effect flowing from a neuron through the later attention heads, directly to the output. We find that these effects are highly selective: for each neuron, the effect is significant for <2% of the images. Moreover, each effect can be approximated by a single direction in the text-image space of CLIP. We describe neurons by decomposing these directions into sparse sets of text representations. The sets reveal polysemantic behavior - each neuron corresponds to multiple, often unrelated, concepts (e.g. ships and cars). Exploiting this neuron polysemy, we mass-produce "semantic" adversarial examples by generating images with concepts spuriously correlated to the incorrect class. Additionally, we use the second-order effects for zero-shot segmentation, outperforming previous methods. Our results indicate that a automated interpretation of neurons can be used for model deception and for introducing new model capabilities

Deep Learning · Large Language Models

Zhenyu Zhang, Zechun Liu, Yuandong Tian, Harshit Khaitan, Zhangyang Wang, Steven Li

Large Language Models (LLMs), while demonstrating remarkable capabilities across various applications, present significant challenges during inference due to their substantial model size, especially when deployed on edge devices. Activation sparsity offers a promising solution to reduce computation and memory movement, enabling more efficient inference, particularly for small-batch on-device applications. However, current approaches face limitations with non-ReLU activation function, which are foundational to most advanced LLMs, or require heavy continual training. Additionally, the difficulty in predicting active channels and limited achievable sparsity ratios constrain the effectiveness of activation sparsity-based methods. In this paper, we introduce R-Sparse, a training-free activation sparsity approach capable of achieving high sparsity levels in advanced LLMs. We conducted two preliminary investigations into how different components contribute to the output within a single linear layer and found two key observations: (i) the non-sparse components of the input function can be regarded as a few bias terms, and (ii) The full computation can be effectively approximated by an appropriate combination of input channels and weight singular values. Building on this, we replace the linear layers in LLMs with a rank-aware sparse inference method that leverages the sparsity of input channels and singular value components, eliminating the need for active channel prediction like the output sparsity based approaches. Experiments on Llama-2/3 and Mistral models across ten diverse tasks demonstrate that R-Sparse achieves comparable performance at 50\% model-level sparsity, resulting in a significant 43\% end-to-end efficient improvements with customized kernels.

Reinforcement Learning · Deep RL

Haque Ishfaq, Guangyuan Wang, Sami Islam, Doina Precup

Existing actor-critic algorithms, which are popular for continuous control reinforcement learning (RL) tasks, suffer from poor sample efficiency due to lack of principled exploration mechanism within them. Motivated by the success of Thompson sampling for efficient exploration in RL, we propose a novel model-free RL algorithm, \emph{Langevin Soft Actor Critic} (LSAC), which prioritizes enhancing critic learning through uncertainty estimation over policy optimization. LSAC employs three key innovations: approximate Thompson sampling through distributional Langevin Monte Carlo (LMC) based $Q$ updates, parallel tempering for exploring multiple modes of the posterior of the $Q$ function, and diffusion synthesized state-action samples regularized with $Q$ action gradients. Our extensive experiments demonstrate that LSAC outperforms or matches the performance of mainstream model-free RL algorithms for continuous control tasks.Notably, LSAC marks the first successful application of an LMC based Thompson sampling in continuous control tasks with continuous action spaces.

Song Mei

U-Nets are among the most widely used architectures in computer vision, renowned for their exceptional performance in applications such as image segmentation, denoising, and diffusion modeling. However, a theoretical explanation of the U-Net architecture design has not yet been fully established. This paper introduces a novel interpretation of the U-Net architecture by studying certain generative hierarchical models, which are tree-structured graphical models extensively utilized in both language and image domains. With their encoder-decoder structure, long skip connections, and pooling and up-sampling layers, we demonstrate how U-Nets can naturally implement the belief propagation denoising algorithm in such generative hierarchical models, thereby efficiently approximating the denoising functions. This leads to an efficient sample complexity bound for learning the denoising function using U-Nets within these models. Additionally, we discuss the broader implications of these findings for diffusion models in generative hierarchical models. We also demonstrate that the conventional architecture of convolutional neural networks (ConvNets) is ideally suited for classification tasks within these models. This offers a unified view of the roles of ConvNets and U-Nets, highlighting the versatility of generative hierarchical models in modeling complex data distributions.

Theory · Reinforcement Learning and Planning

Alexander Levine, Peter Stone, Amy Zhang

In order to train agents that can quickly adapt to new objectives or reward functions, efficient unsupervised representation learning in sequential decision-making environments can be important. Frameworks such as the Exogenous Block Markov Decision Process (Ex-BMDP) have been proposed to formalize this representation-learning problem (Efroni et al., 2022b). In the Ex-BMDP framework, the agent's high-dimensional observations of the environment have two latent factors: a controllable factor, which evolves deterministically within a small state space according to the agent's actions, and an exogenous factor, which represents time-correlated noise, and can be highly complex. The goal of the representation learning problem is to learn an encoder that maps from observations into the controllable latent space, as well as the dynamics of this space. Efroni et al. (2022b) has shown that this is possible with a sample complexity that depends only on the size of the controllable latent space, and not on the size of the noise factor. However, this prior work has focused on the episodic setting, where the controllable latent state resets to a specific start state after a finite horizon.By contrast, if the agent can only interact with the environment in a single continuous trajectory, prior works have not established sample-complexity bounds. We propose STEEL, the first provably sample-efficient algorithm for learning the controllable dynamics of an Ex-BMDP from a single trajectory, in the function approximation setting. STEEL has a sample complexity that depends only on the sizes of the controllable latent space and the encoder function class, and (at worst linearly) on the mixing time of the exogenous noise factor. We prove that STEEL is correct and sample-efficient, and demonstrate STEEL on two toy problems. Code is available at: https://github.com/midi-lab/steel.

Deep Learning · Attention Mechanisms

Noah Amsel, Gilad Yehudai, Joan Bruna

Attention-based mechanisms are widely used in machine learning, most prominently in transformers. However, hyperparameters such as the number of attention heads and the attention rank (i.e., the query/key dimension) are set nearly the same way in all realizations of this architecture, without theoretical justification. In this paper, we prove that the rank can have a dramatic effect on the representational capacity of attention. This effect persists even when the number of heads and the parameter count are very large. Specifically, we present a simple and natural target function based on nearest neighbor search that can be represented using a single full-rank attention head for any sequence length, but that cannot be approximated by a low-rank attention layer even on short sequences unless the number of heads is exponential in the embedding dimension. Thus, for this target function, rank is what determines an attention layer's power. We show that, for short sequences, using multiple layers allows the target to be approximated by low-rank attention; for long sequences, we conjecture that full-rank attention is necessary regardless of depth. Finally, we present experiments with standard multilayer transformers that validate our theoretical findings. They demonstrate that, because of how standard transformer implementations set the rank, increasing the number of attention heads can severely decrease accuracy on certain tasks.

Reinforcement Learning · Deep RL

Théo Vincent, Fabian Wahren, Jan Peters, Boris Belousov, Carlo D&#x27;Eramo

Deep Reinforcement Learning (RL) is well known for being highly sensitive to hyperparameters, requiring practitioners substantial efforts to optimize them for the problem at hand. This also limits the applicability of RL in real-world scenarios. In recent years, the field of automated Reinforcement Learning (AutoRL) has grown in popularity by trying to address this issue. However, these approaches typically hinge on additional samples to select well-performing hyperparameters, hindering sample-efficiency and practicality. Furthermore, most AutoRL methods are heavily based on already existing AutoML methods, which were originally developed neglecting the additional challenges inherent to RL due to its non-stationarities. In this work, we propose a new approach for AutoRL, called _Adaptive $Q$-Network_ (AdaQN), that is tailored to RL to take into account the non-stationarity of the optimization procedure without requiring additional samples. AdaQN learns several $Q$-functions, each one trained with different hyperparameters, which are updated online using the $Q$-function with the smallest approximation error as a shared target. Our selection scheme simultaneously handles different hyperparameters while coping with the non-stationarity induced by the RL optimization procedure and being orthogonal to any critic-based RL algorithm. We demonstrate that AdaQN is theoretically sound and empirically validate it in MuJoCo control problems and Atari $2600$ games, showing benefits in sample-efficiency, overall performance, robustness to stochasticity and training stability. Our code is available at *https://github.com/theovincent/AdaDQN*.

Reinforcement Learning · Deep RL

Matteo Gallici, Mattie Fellows, Benjamin Ellis, Bartomeu Pou, Ivan Masmitja, Jakob Foerster, Mario Martin

$Q$-learning played a foundational role in the field reinforcement learning (RL).However, TD algorithms with off-policy data, such as $Q$-learning, or nonlinear function approximation like deep neural networks require several additional tricks to stabilise training, primarily a large replay buffer and target networks. Unfortunately, the delayed updating of frozen network parameters in the target network harms the sample efficiency and, similarly, the large replay buffer introduces memory and implementation overheads. In this paper, we investigate whether it is possible to accelerate and simplify off-policy TD training while maintaining its stability. Our key theoretical result demonstrates for the first time that regularisation techniques such as LayerNorm can yield provably convergent TD algorithms without the need for a target network or replay buffer, even with off-policy data. Empirically, we find that online, parallelised sampling enabled by vectorised environments stabilises training without the need for a large replay buffer. Motivated by these findings, we propose PQN, our simplified deep online $Q$-Learning algorithm. Surprisingly, this simple algorithm is competitive with more complex methods like: Rainbow in Atari, PPO-RNN in Craftax, QMix in Smax, and can be up to 50x faster than traditional DQN without sacrificing sample efficiency. In an era where PPO has become the go-to RL algorithm, PQN reestablishes off-policy $Q$-learning as a viable alternative.

Optimization · Large Scale, Parallel and Distributed

Mete Kemertas, Amir-massoud Farahmand, Allan Jepson

Developing a contemporary optimal transport (OT) solver requires navigating trade-offs among several critical requirements: GPU parallelization, scalability to high-dimensional problems, theoretical convergence guarantees, empirical performance in terms of precision versus runtime, and numerical stability in practice. With these challenges in mind, we introduce a specialized truncated Newton algorithm for entropic-regularized OT. In addition to proving that locally quadratic convergence is possible without assuming a Lipschitz Hessian, we provide strategies to maximally exploit the high rate of local convergence in practice. Our GPU-parallel algorithm exhibits exceptionally favorable runtime performance, achieving high precision orders of magnitude faster than many existing alternatives. This is evidenced by wall-clock time experiments on 24 problem sets (12 datasets $\times$ 2 cost functions). The scalability of the algorithm is showcased on an extremely large OT problem with $n \approx 10^6$, solved approximately under weak entopric regularization.

Optimization · Zero-order and Black-box Optimization

Seonghwan Park, Jaehyeon Jeong, Yongjun Kim, Jaeho Lee, Namhoon Lee

Recent studies have introduced various approaches for prompt-tuning black-box vision-language models, referred to as black-box prompt-tuning (BBPT). While BBPT has demonstrated considerable potential, it is often found that many existing methods require an excessive number of queries (i.e., function evaluations), which poses a significant challenge in real-world scenarios where the number of allowed queries is limited. To tackle this issue, we propose Zeroth-order Intrinsic-dimensional Prompt-tuning (ZIP), a novel approach that enables efficient and robust prompt optimization in a purely black-box setting. The key idea of ZIP is to reduce the problem dimensionality and the variance of zeroth-order gradient estimates, such that the training is done fast with far less queries. We achieve this by re-parameterizing prompts in low-rank representations and designing intrinsic-dimensional clipping of estimated gradients. We evaluate ZIP on 13+ vision-language tasks in standard benchmarks and show that it achieves an average improvement of approximately 6% in few-shot accuracy and 48% in query efficiency compared to the best-performing alternative BBPT methods, establishing a new state of the art. Our ablation analysis further shows that the proposed clipping mechanism is robust and nearly optimal, without the need to manually select the clipping threshold, matching the result of expensive hyperparameter search.

Optimization · Large Scale, Parallel and Distributed

Daniel Cederberg, Xuyang Wu, Stephen Boyd, Mikael Johansson

We propose a novel asynchronous bundle method to solve distributed learning problems. Compared to existing asynchronous methods, our algorithm computes the next iterate based on a more accurate approximation of the objective function and does not require any prior information about the maximal information delay in the system. This makes the proposed method fast and easy to tune. We prove that the algorithm converges in both deterministic and stochastic (mini-batch) settings, and quantify how the convergence times depend on the level of asynchrony. The practical advantages of our method are illustrated through numerical experiments on classification problems of varying complexities and scales.

Yi-Chen Li, Fuxiang Zhang, Wenjie Qiu, Lei Yuan, Chengxing Jia, Zongzhang Zhang, Yang Yu, Bo An

Large Language Models (LLMs), trained on a large amount of corpus, have demonstrated remarkable abilities. However, it may not be sufficient to directly apply open-source LLMs like Llama to certain real-world scenarios, since most of them are trained for \emph{general} purposes. Thus, the demands for customizing publicly available LLMs emerge, but are currently under-studied. In this work, we consider customizing pre-trained LLMs with new human preferences. Specifically, the LLM should not only meet the new preference but also preserve its original capabilities after customization. Drawing inspiration from the observation that human preference can be expressed as a reward model, we propose to cast LLM customization as optimizing the sum of two reward functions, one of which (denoted as $r_1$) was used to pre-train the LLM while the other (denoted as $r_2$) characterizes the new human preference. The obstacle here is that both reward functions are unknown, making the application of modern reinforcement learning methods infeasible. Thanks to the residual Q-learning framework, we can restore the customized LLM with the pre-trained LLM and the \emph{residual Q-function} without the reward function $r_1$. Moreover, we find that for a fixed pre-trained LLM, the reward function $r_2$ can be derived from the residual Q-function, enabling us to directly learn the residual Q-function from the new human preference data upon the Bradley-Terry model. We name our method Q-Adapter as it introduces an adapter module to approximate the residual Q-function for customizing the pre-trained LLM towards the new preference. Experiments based on the Llama-3.1 model on the DSP dataset and HH-RLHF dataset illustrate the superior effectiveness of Q-Adapter on both retaining existing knowledge and learning new preferences. Our code is available at \url{https://github.com/LAMDA-RL/Q-Adapter}.

Bruno Mlodozeniec, Runa Eschenhagen, Juhan Bae, Alexander Immer, David Krueger, Richard E Turner

Diffusion models have led to significant advancements in generative modelling. Yet their widespread adoption poses challenges regarding data attribution and interpretability. In this paper, we aim to help address such challenges in diffusion models by extending influence functions. Influence function-based data attribution methods approximate how a model's output would have changed if some training data were removed. In supervised learning, this is usually used for predicting how the loss on a particular example would change. For diffusion models, we focus on predicting the change in the probability of generating a particular example via several proxy measurements. We show how to formulate influence functions for such quantities and how previously proposed methods can be interpreted as particular design choices in our framework. To ensure scalability of the Hessian computations in influence functions, we use a K-FAC approximation based on generalised Gauss-Newton matrices specifically tailored to diffusion models. We show that our recommended method outperforms previously proposed data attribution methods on common data attribution evaluations, such as the Linear Data-modelling Score (LDS) or retraining without top influences, without the need for method-specific hyperparameter tuning.

Theory · Optimization

Cedar Site Bai, Brian Bullins

In this paper, we provide tight lower bounds for the oracle complexity of minimizing high-order Hölder smooth and uniformly convex functions. Specifically, for a function whose $p^{th}$-order derivatives are Hölder continuous with degree $\nu$ and parameter $H$, and that is uniformly convex with degree $q$ and parameter $\sigma$, we focus on two asymmetric cases: (1) $q > p + \nu$, and (2) $q < p+\nu$. Given up to $p^{th}$-order oracle access, we establish worst-case oracle complexities of $\Omega\left( \left( \frac{H}{\sigma}\right)^\frac{2}{3(p+\nu)-2}\left( \frac{\sigma}{\epsilon}\right)^\frac{2(q-p-\nu)}{q(3(p+\nu)-2)}\right)$ in the first case with an $\ell_\infty$-ball-truncated-Gaussian smoothed hard function and $\Omega\left(\left(\frac{H}{\sigma}\right)^\frac{2}{3(p+\nu)-2}+ \log\log\left(\left(\frac{\sigma^{p+\nu}}{H^q}\right)^\frac{1}{p+\nu-q}\frac{1}{\epsilon}\right)\right)$ in the second case, for reaching an $\epsilon$-approximate solution in terms of the optimality gap. Our analysis generalizes previous lower bounds for functions under first- and second-order smoothness as well as those for uniformly convex functions, and furthermore our results match the corresponding upper bounds in this general setting.

Runzhe Wu, Ayush Sekhari, Akshay Krishnamurthy, Wen Sun

We study computationally and statistically efficient Reinforcement Learning algorithms for the *linear Bellman Complete* setting. This setting uses linear function approximation to capture value functions and unifies existing models like linear Markov Decision Processes (MDP) and Linear Quadratic Regulators (LQR). While it is known from the prior works that this setting is statistically tractable, it remained open whether a computationally efficient algorithm exists. Our work provides a computationally efficient algorithm for the linear Bellman complete setting that works for MDPs with large action spaces, random initial states, and random rewards but relies on the underlying dynamics to be deterministic. Our approach is based on randomization: we inject random noise into least squares regression problems to perform optimistic value iteration. Our key technical contribution is to carefully design the noise to only act in the null space of the training data to ensure optimism while circumventing a subtle error amplification issue.