DeepNLP/ICML-2024-Accepted-Papers huggingface dataset:
Position: Relational Deep Learning - Graph Representation Learning on Relational Databases
Authors: Matthias Fey, Weihua Hu, Kexin Huang, Jan Eric Lenssen, Rishabh Ranjan, Joshua Robinson, Rex Ying, Jiaxuan You, Jure Leskovec

Much of the world’s most valued data is stored in relational databases and data warehouses, where the data is organized into tables connected by primary-foreign key relations. However, building machine learning models using this data is both challenging and time consuming because no ML algorithm can directly learn from multiple connected tables. Current approaches can only learn from a single table, so data must first be manually joined and aggregated into this format, the laborious process known as feature engineering. Feature engineering is slow, error prone and leads to suboptimal models. Here we introduce Relational Deep Learning (RDL), a blueprint for end-to-end learning on relational databases. The key is to represent relational databases as a temporal, heterogeneous graphs, with a node for each row in each table, and edges specified by primary-foreign key links. Graph Neural Networks then learn representations that leverage all input data, without any manual feature engineering. We also introduce RelBench, and benchmark and testing suite, demonstrating strong initial results. Overall, we define a new research area that generalizes graph machine learning and broadens its applicability.
On Statistical Learning Theory for Distributional Inputs
Authors: Christian Fiedler, Pierre-François Massiani, Friedrich Solowjow, Sebastian Trimpe

Kernel-based statistical learning on distributional inputs appears in many relevant applications, from medical diagnostics to causal inference, and poses intriguing theoretical questions. While this learning scenario received considerable attention from the machine learning community recently, many gaps in the theory remain. In particular, most works consider only the distributional regression setting, and focus on the regularized least-squares algorithm for this problem. In this work, we start to fill these gaps. We prove two oracle inequalities for kernel machines in general distributional learning scenarios, as well as a generalization result based on algorithmic stability. Our main results are formulated in great generality, utilizing general Hilbertian embeddings, which makes them applicable to a wide array of approaches to distributional learning. Additionally, we specialize our results to the cases of kernel mean embeddings and of the recently introduced Hilbertian embeddings based on sliced Wasserstein distances, providing concrete instances of the general setup. Our results considerably enlarge the scope of theoretically grounded distributional learning, and provide many interesting avenues for future work.
Cooperative Graph Neural Networks
Authors: Ben Finkelshtein, Xingyue Huang, Michael M. Bronstein, Ismail Ilkan Ceylan

Graph neural networks are popular architectures for graph machine learning, based on iterative computation of node representations of an input graph through a series of invariant transformations. A large class of graph neural networks follow a standard message-passing paradigm: at every layer, each node state is updated based on an aggregate of messages from its neighborhood. In this work, we propose a novel framework for training graph neural networks, where every node is viewed as a player that can choose to either listen, broadcast, listen and broadcast, or to isolate. The standard message propagation scheme can then be viewed as a special case of this framework where every node listens and broadcasts to all neighbors. Our approach offers a more flexible and dynamic message-passing paradigm, where each node can determine its own strategy based on their state, effectively exploring the graph topology while learning. We provide a theoretical analysis of the new message-passing scheme which is further supported by an extensive empirical analysis on a synthetic and real-world datasets.
Critical feature learning in deep neural networks
Authors: Kirsten Fischer, Javed Lindner, David Dahmen, Zohar Ringel, Michael Krämer, Moritz Helias

A key property of neural networks driving their success is their ability to learn features from data. Understanding feature learning from a theoretical viewpoint is an emerging field with many open questions. In this work we capture finite-width effects with a systematic theory of network kernels in deep non-linear neural networks. We show that the Bayesian prior of the network can be written in closed form as a superposition of Gaussian processes, whose kernels are distributed with a variance that depends inversely on the network width $N$. A large deviation approach, which is exact in the proportional limit for the number of data points $P=\alpha N\to\infty$, yields a pair of forward-backward equations for the maximum a posteriori kernels in all layers at once. We study their solutions perturbatively, to demonstrate how the backward propagation across layers aligns kernels with the target. An alternative field-theoretic formulation shows that kernel adaptation of the Bayesian posterior at finite-width results from fluctuations in the prior: larger fluctuations correspond to a more flexible network prior and thus enable stronger adaptation to data. We thus find a bridge between the classical edge-of-chaos NNGP theory and feature learning, exposing an intricate interplay between criticality, response functions, and feature scale.
Neuroexplicit Diffusion Models for Inpainting of Optical Flow Fields
Authors: Tom Fischer, Pascal Peter, Joachim Weickert, Eddy Ilg

Deep learning has revolutionized the field of computer vision by introducing large scale neural networks with millions of parameters. Training these networks requires massive datasets and leads to intransparent models that can fail to generalize. At the other extreme, models designed from partial differential equations (PDEs) embed specialized domain knowledge into mathematical equations and usually rely on few manually chosen hyperparameters. This makes them transparent by construction and if designed and calibrated carefully, they can generalize well to unseen scenarios. In this paper, we show how to bring model- and data-driven approaches together by combining the explicit PDE-based approaches with convolutional neural networks to obtain the best of both worlds. We illustrate a joint architecture for the task of inpainting optical flow fields and show that the combination of model- and data-driven modeling leads to an effective architecture. Our model outperforms both fully explicit and fully data-driven baselines in terms of reconstruction quality, robustness and amount of required training data. Averaging the endpoint error across different mask densities, our method outperforms the explicit baselines by 11-27%, the GAN baseline by 47% and the Probabilisitic Diffusion baseline by 42%. With that, our method sets a new state of the art for inpainting of optical flow fields from random masks.
Inverse-Variance Weighting for Estimation of Heterogeneous Treatment Effects
Authors: Aaron Fisher

Many methods for estimating conditional average treatment effects (CATEs) can be expressed as weighted pseudo-outcome regressions (PORs). Previous comparisons of POR techniques have paid careful attention to the choice of pseudo-outcome transformation. However, we argue that the dominant driver of performance is actually the choice of weights. For example, we point out that R-Learning implicitly performs a POR with inverse-variance weights (IVWs). In the CATE setting, IVWs mitigate the instability associated with inverse-propensity weights, and lead to convenient simplifications of bias terms. We demonstrate the superior performance of IVWs in simulations, and derive convergence rates for IVWs that are, to our knowledge, the fastest yet shown without assuming knowledge of the covariate distribution.
Stochastic Q-learning for Large Discrete Action Spaces
Authors: Fares Fourati, Vaneet Aggarwal, Mohamed-Slim Alouini

In complex environments with large discrete action spaces, effective decision-making is critical in reinforcement learning (RL). Despite the widespread use of value-based RL approaches like Q-learning, they come with a computational burden, necessitating the maximization of a value function over all actions in each iteration. This burden becomes particularly challenging when addressing large-scale problems and using deep neural networks as function approximators. In this paper, we present stochastic value-based RL approaches which, in each iteration, as opposed to optimizing over the entire set of $n$ actions, only consider a variable stochastic set of a sublinear number of actions, possibly as small as $\mathcal{O}(\log(n))$. The presented stochastic value-based RL methods include, among others, Stochastic Q-learning, StochDQN, and StochDDQN, all of which integrate this stochastic approach for both value-function updates and action selection. The theoretical convergence of Stochastic Q-learning is established, while an analysis of stochastic maximization is provided. Moreover, through empirical validation, we illustrate that the various proposed approaches outperform the baseline methods across diverse environments, including different control problems, achieving near-optimal average returns in significantly reduced time.
Federated Combinatorial Multi-Agent Multi-Armed Bandits
Authors: Fares Fourati, Mohamed-Slim Alouini, Vaneet Aggarwal

This paper introduces a federated learning framework tailored for online combinatorial optimization with bandit feedback. In this setting, agents select subsets of arms, observe noisy rewards for these subsets without accessing individual arm information, and can cooperate and share information at specific intervals. Our framework transforms any offline resilient single-agent $(\alpha-\epsilon)$-approximation algorithm—having a complexity of $\tilde{\mathcal{O}}\left(\frac{\psi}{\epsilon^\beta}\right)$, where the logarithm is omitted, for some function $\psi$ and constant $\beta$—into an online multi-agent algorithm with $m$ communicating agents and an $\alpha$-regret of no more than $\tilde{\mathcal{O}}\left(m^{-\frac{1}{3+\beta}} \psi^\frac{1}{3+\beta} T^\frac{2+\beta}{3+\beta}\right)$. Our approach not only eliminates the $\epsilon$ approximation error but also ensures sublinear growth with respect to the time horizon $T$ and demonstrates a linear speedup with an increasing number of communicating agents. Additionally, the algorithm is notably communication-efficient, requiring only a sublinear number of communication rounds, quantified as $\tilde{\mathcal{O}}\left(\psi T^\frac{\beta}{\beta+1}\right)$. Furthermore, the framework has been successfully applied to online stochastic submodular maximization using various offline algorithms, yielding the first results for both single-agent and multi-agent settings and recovering specialized single-agent theoretical guarantees. We empirically validate our approach to a stochastic data summarization problem, illustrating the effectiveness of the proposed framework, even in single-agent scenarios.
Initial Guessing Bias: How Untrained Networks Favor Some Classes
Authors: Emanuele Francazi, Aurelien Lucchi, Marco Baity-Jesi

Understanding and controlling biasing effects in neural networks is crucial for ensuring accurate and fair model performance. In the context of classification problems, we provide a theoretical analysis demonstrating that the structure of a deep neural network (DNN) can condition the model to assign all predictions to the same class, even before the beginning of training, and in the absence of explicit biases. We prove that, besides dataset properties, the presence of this phenomenon, which we call Initial Guessing Bias (IGB), is influenced by model choices including dataset preprocessing methods, and architectural decisions, such as activation functions, max-pooling layers, and network depth. Our analysis of IGB provides information for architecture selection and model initialization. We also highlight theoretical consequences, such as the breakdown of node-permutation symmetry, the violation of self-averaging and the non-trivial effects that depth has on the phenomenon.
Explaining Probabilistic Models with Distributional Values
Authors: Luca Franceschi, Michele Donini, Cedric Archambeau, Matthias Seeger

A large branch of explainable machine learning is grounded in cooperative game theory. However, research indicates that game-theoretic explanations may mislead or be hard to interpret. We argue that often there is a critical mismatch between what one wishes to explain (e.g. the output of a classifier) and what current methods such as SHAP explain (e.g. the scalar probability of a class). This paper addresses such gap for probabilistic models by generalising cooperative games and value operators. We introduce the distributional values, random variables that track changes in the model output (e.g. flipping of the predicted class) and derive their analytic expressions for games with Gaussian, Bernoulli and Categorical payoffs. We further establish several characterising properties, and show that our framework provides fine-grained and insightful explanations with case studies on vision and language models.
Hyperbolic Active Learning for Semantic Segmentation under Domain Shift
Authors: Luca Franco, Paolo Mandica, Konstantinos Kallidromitis, Devin Guillory, Yu-Teng Li, Trevor Darrell, Fabio Galasso

We introduce a hyperbolic neural network approach to pixel-level active learning for semantic segmentation. Analysis of the data statistics leads to a novel interpretation of the hyperbolic radius as an indicator of data scarcity. In HALO (Hyperbolic Active Learning Optimization), for the first time, we propose the use of epistemic uncertainty as a data acquisition strategy, following the intuition of selecting data points that are the least known. The hyperbolic radius, complemented by the widely-adopted prediction entropy, effectively approximates epistemic uncertainty. We perform extensive experimental analysis based on two established synthetic-to-real benchmarks, i.e. GTAV $\rightarrow$ Cityscapes and SYNTHIA $\rightarrow$ Cityscapes. Additionally, we test HALO on Cityscape $\rightarrow$ ACDC for domain adaptation under adverse weather conditions, and we benchmark both convolutional and attention-based backbones. HALO sets a new state-of-the-art in active learning for semantic segmentation under domain shift and it is the first active learning approach that surpasses the performance of supervised domain adaptation while using only a small portion of labels (i.e., 1%).
Weisfeiler-Leman at the margin: When more expressivity matters
Authors: Billy Joe Franks, Christopher Morris, Ameya Velingker, Floris Geerts

The Weisfeiler–Leman algorithm (1-WL) is a well-studied heuristic for the graph isomorphism problem. Recently, the algorithm has played a prominent role in understanding the expressive power of message-passing graph neural networks (MPNNs) and being effective as a graph kernel. Despite its success, the 1-WL faces challenges in distinguishing non-isomorphic graphs, leading to the development of more expressive MPNN and kernel architectures. However, the relationship between enhanced expressivity and improved generalization performance remains unclear. Here, we show that an architecture’s expressivity offers limited insights into its generalization performance when viewed through graph isomorphism. Moreover, we focus on augmenting 1-WL and MPNNs with subgraph information and employ classical margin theory to investigate the conditions under which an architecture’s increased expressivity aligns with improved generalization performance. In addition, we introduce variations of expressive 1-WL-based kernel and MPNN architectures with provable generalization properties. Our empirical study confirms the validity of our theoretical findings.
Unsupervised Zero-Shot Reinforcement Learning via Functional Reward Encodings
Authors: Kevin Frans, Seohong Park, Pieter Abbeel, Sergey Levine

Can we pre-train a generalist agent from a large amount of unlabeled offline trajectories such that it can be immediately adapted to any new downstream tasks in a zero-shot manner? In this work, we present a functional reward encoding (FRE) as a general, scalable solution to this zero-shot RL problem. Our main idea is to learn functional representations of any arbitrary tasks by encoding their state-reward samples using a transformer-based variational auto-encoder. This functional encoding not only enables the pre-training of an agent from a wide diversity of general unsupervised reward functions, but also provides a way to solve any new downstream tasks in a zero-shot manner, given a small number of reward-annotated samples. We empirically show that FRE agents trained on diverse random unsupervised reward functions can generalize to solve novel tasks in a range of simulated robotic benchmarks, often outperforming previous zero-shot RL and offline RL methods.
Fair Off-Policy Learning from Observational Data
Authors: Dennis Frauen, Valentyn Melnychuk, Stefan Feuerriegel

Algorithmic decision-making in practice must be fair for legal, ethical, and societal reasons. To achieve this, prior research has contributed various approaches that ensure fairness in machine learning predictions, while comparatively little effort has focused on fairness in decision-making, specifically off-policy learning. In this paper, we propose a novel framework for fair off-policy learning: we learn decision rules from observational data under different notions of fairness, where we explicitly assume that observational data were collected under a different – potentially discriminatory – behavioral policy. Importantly, our framework applies to different fairness notions for off-policy learning, where fairness is formalized based on actions or policy values. As our main contribution, we propose a neural network-based framework to learn optimal policies under different fairness notions. We further provide theoretical guarantees in the form of generalization bounds for the finite-sample version of our framework. We demonstrate the effectiveness of our framework through extensive numerical experiments using both simulated and real-world data. Altogether, our work enables algorithmic decision-making in a wide array of practical applications where fairness must be ensured.
Trust the Model Where It Trusts Itself - Model-Based Actor-Critic with Uncertainty-Aware Rollout Adaption
Authors: Bernd Frauenknecht, Artur Eisele, Devdutt Subhasish, Friedrich Solowjow, Sebastian Trimpe

Dyna-style model-based reinforcement learning (MBRL) combines model-free agents with predictive transition models through model-based rollouts. This combination raises a critical question: “When to trust your model?”; i.e., which rollout length results in the model providing useful data? Janner et al. (2019) address this question by gradually increasing rollout lengths throughout the training. While theoretically tempting, uniform model accuracy is a fallacy that collapses at the latest when extrapolating. Instead, we propose asking the question “Where to trust your model?”. Using inherent model uncertainty to consider local accuracy, we obtain the Model-Based Actor-Critic with Uncertainty-Aware Rollout Adaption (MACURA) algorithm. We propose an easy-to-tune rollout mechanism and demonstrate substantial improvements in data efficiency and performance compared to state-of-the-art deep MBRL methods on the MuJoCo benchmark.
Trustworthy Actionable Perturbations
Authors: Jesse Friedbaum, Sudarshan Adiga, Ravi Tandon

Counterfactuals, or modified inputs that lead to a different outcome, are an important tool for understanding the logic used by machine learning classifiers and how to change an undesirable classification. Even if a counterfactual changes a classifier’s decision, however, it may not affect the true underlying class probabilities, i.e. the counterfactual may act like an adversarial attack and “fool” the classifier. We propose a new framework for creating modified inputs that change the true underlying probabilities in a beneficial way which we call Trustworthy Actionable Perturbations (TAP). This includes a novel verification procedure to ensure that TAP change the true class probabilities instead of acting adversarially. Our framework also includes new cost, reward, and goal definitions that are better suited to effectuating change in the real world. We present PAC-learnability results for our verification procedure and theoretically analyze our new method for measuring reward. We also develop a methodology for creating TAP and compare our results to those achieved by previous counterfactual methods.
Interpretability Illusions in the Generalization of Simplified Models
Authors: Dan Friedman, Andrew Kyle Lampinen, Lucas Dixon, Danqi Chen, Asma Ghandeharioun

A common method to study deep learning systems is to use simplified model representations—for example, using singular value decomposition to visualize the model’s hidden states in a lower dimensional space. This approach assumes that the results of these simplifications are faithful to the original model. Here, we illustrate an important caveat to this assumption: even if the simplified representations can accurately approximate the full model on the training set, they may fail to accurately capture the model’s behavior out of distribution. We illustrate this by training Transformer models on controlled datasets with systematic generalization splits, including the Dyck balanced-parenthesis languages and a code completion task. We simplify these models using tools like dimensionality reduction and clustering, and then explicitly test how these simplified proxies match the behavior of the original model. We find consistent generalization gaps: cases in which the simplified proxies are more faithful to the original model on the in-distribution evaluations and less faithful on various tests of systematic generalization. This includes cases where the original model generalizes systematically but the simplified proxies fail, and cases where the simplified proxies generalize better. Together, our results raise questions about the extent to which mechanistic interpretations derived using tools like SVD can reliably predict what a model will do in novel situations.
Break the Sequential Dependency of LLM Inference Using Lookahead Decoding
Authors: Yichao Fu, Peter Bailis, Ion Stoica, Hao Zhang

Autoregressive decoding of large language models (LLMs) is memory bandwidth bounded, resulting in high latency and significant wastes of the parallel processing power of modern accelerators. Existing methods for accelerating LLM decoding often require a draft model (e.g., speculative decoding), which is nontrivial to obtain and unable to generalize. In this paper, we introduce Lookahead decoding, an exact, parallel decoding algorithm that accelerates LLM decoding without needing auxiliary models or data stores. It allows trading per-step log(FLOPs) to reduce the number of total decoding steps, is more parallelizable on single or multiple modern accelerators, and is compatible with concurrent memory-efficient attention (e.g., FlashAttention). Our implementation of Lookahead decoding can speed up autoregressive decoding by up to 1.8x on MT-bench and 4x with strong scaling on multiple GPUs in code completion tasks. Our code is avialable at https://github.com/hao-ai-lab/LookaheadDecoding