DeepNLP/ICML-2024-Accepted-Papers huggingface dataset:
No-Regret Reinforcement Learning in Smooth MDPs
Authors: Davide Maran, Alberto Maria Metelli, Matteo Papini, Marcello Restelli

Obtaining no-regret guarantees for reinforcement learning (RL) in the case of problems with continuous state and/or action spaces is still one of the major open challenges in the field. Recently, a variety of solutions have been proposed, but besides very specific settings, the general problem remains unsolved. In this paper, we introduce a novel structural assumption on the Markov decision processes (MDPs), namely $\nu-$smoothness, that generalizes most of the settings proposed so far (e.g., linear MDPs and Lipschitz MDPs). To face this challenging scenario, we propose two algorithms for regret minimization in $\nu-$smooth MDPs. Both algorithms build upon the idea of constructing an MDP representation through an orthogonal feature map based on Legendre polynomials. The first algorithm, Legendre-Eleanor, archives the no-regret property under weaker assumptions but is computationally inefficient, whereas the second one, Legendre-LSVI, runs in polynomial time, although for a smaller class of problems. After analyzing their regret properties, we compare our results with state-of-the-art ones from RL theory, showing that our algorithms achieve the best guarantees.
Keep the Momentum: Conservation Laws beyond Euclidean Gradient Flows
Authors: Sibylle Marcotte, Rémi Gribonval, Gabriel Peyré

Conservation laws are well-established in the context of Euclidean gradient flow dynamics, notably for linear or ReLU neural network training. Yet, their existence and principles for non-Euclidean geometries and momentum-based dynamics remain largely unknown. In this paper, we characterize "all" conservation laws in this general setting. In stark contrast to the case of gradient flows, we prove that the conservation laws for momentum-based dynamics exhibit temporal dependence. Additionally, we often observe a "conservation loss" when transitioning from gradient flow to momentum dynamics. Specifically, for linear networks, our framework allows us to identify all momentum conservation laws, which are less numerous than in the gradient flow case except in sufficiently over-parameterized regimes. With ReLU networks, no conservation law remains. This phenomenon also manifests in non-Euclidean metrics, used e.g. for Nonnegative Matrix Factorization (NMF): all conservation laws can be determined in the gradient flow context, yet none persists in the momentum case.
Quantum Theory and Application of Contextual Optimal Transport
Authors: Nicola Mariella, Albert Akhriev, Francesco Tacchino, Christa Zoufal, Juan Carlos Gonzalez-Espitia, Benedek Harsanyi, Eugene Koskin, Ivano Tavernelli, Stefan Woerner, Marianna Rapsomaniki, Sergiy Zhuk, Jannis Born

Optimal Transport (OT) has fueled machine learning (ML) across many domains. When paired data measurements $(\boldsymbol{\mu}, \boldsymbol{\nu})$ are coupled to covariates, a challenging conditional distribution learning setting arises. Existing approaches for learning a global transport map parameterized through a potentially unseen context utilize Neural OT and largely rely on Brenier’s theorem. Here, we propose a first-of-its-kind quantum computing formulation for amortized optimization of contextualized transportation plans. We exploit a direct link between doubly stochastic matrices and unitary operators thus unravelling a natural connection between OT and quantum computation. We verify our method (QontOT) on synthetic and real data by predicting variations in cell type distributions conditioned on drug dosage. Importantly we conduct a 24-qubit hardware experiment on a task challenging for classical computers and report a performance that cannot be matched with our classical neural OT approach. In sum, this is a first step toward learning to predict contextualized transportation plans through quantum computing.
Graph-based Forecasting with Missing Data through Spatiotemporal Downsampling
Authors: Ivan Marisca, Cesare Alippi, Filippo Maria Bianchi

Given a set of synchronous time series, each associated with a sensor-point in space and characterized by inter-series relationships, the problem of spatiotemporal forecasting consists of predicting future observations for each point. Spatiotemporal graph neural networks achieve striking results by representing the relationships across time series as a graph. Nonetheless, most existing methods rely on the often unrealistic assumption that inputs are always available and fail to capture hidden spatiotemporal dynamics when part of the data is missing. In this work, we tackle this problem through hierarchical spatiotemporal downsampling. The input time series are progressively coarsened over time and space, obtaining a pool of representations that capture heterogeneous temporal and spatial dynamics. Conditioned on observations and missing data patterns, such representations are combined by an interpretable attention mechanism to generate the forecasts. Our approach outperforms state-of-the-art methods on synthetic and real-world benchmarks under different missing data distributions, particularly in the presence of contiguous blocks of missing values.
A Unified View of FANOVA: A Comprehensive Bayesian Framework for Component Selection and Estimation
Authors: Yosra Marnissi, Maxime Leiber

This paper presents a comprehensive Bayesian framework for FANOVA models. We provide guidelines for tuning and practical implementation to improve scalability of learning and prediction. Our model is very flexible and can handle different levels of sparsity across and within decomposition orders, as well as among covariates. This flexibility enables the modeling of complex real-world data while enhancing interpretability. Additionally, it allows our model to unify diverse deterministic and Bayesian non-parametric approaches into a single equation, making comparisons and understanding easier. Notably, our model serves as the Bayesian counterpart of several deterministic methods allowing uncertainty quantification. This general framework unlocks potential for novel model developments that have been previously overlooked, such as the proposed Dirichlet mixing model that addresses limitations of existing models.
Expand-and-Cluster: Parameter Recovery of Neural Networks
Authors: Flavio Martinelli, Berfin Simsek, Wulfram Gerstner, Johanni Brea

Can we identify the weights of a neural network by probing its input-output mapping? At first glance, this problem seems to have many solutions because of permutation, overparameterisation and activation function symmetries. Yet, we show that the incoming weight vector of each neuron is identifiable up to sign or scaling, depending on the activation function. Our novel method ’Expand-and-Cluster’ can identify layer sizes and weights of a target network for all commonly used activation functions. Expand-and-Cluster consists of two phases: (i) to relax the non-convex optimisation problem, we train multiple overparameterised student networks to best imitate the target function; (ii) to reverse engineer the target network’s weights, we employ an ad-hoc clustering procedure that reveals the learnt weight vectors shared between students – these correspond to the target weight vectors. We demonstrate successful weights and size recovery of trained shallow and deep networks with less than 10% overhead in the layer size and describe an ’ease-of-identifiability’ axis by analysing 150 synthetic problems of variable difficulty.
Convergence and Trade-Offs in Riemannian Gradient Descent and Riemannian Proximal Point
Authors: David Martı́nez-Rubio, Christophe Roux, Sebastian Pokutta

In this work, we analyze two of the most fundamental algorithms in geodesically convex optimization: Riemannian gradient descent and (possibly inexact) Riemannian proximal point. We quantify their rates of convergence and produce different variants with several trade-offs. Crucially, we show the iterates naturally stay in a ball around an optimizer, of radius depending on the initial distance and, in some cases, on the curvature. Previous works simply assumed bounded iterates, resulting in rates that were not fully quantified. We also provide an implementable inexact proximal point algorithm and prove several new useful properties of Riemannian proximal methods: they work when positive curvature is present, the proximal operator does not move points away from any optimizer, and we quantify the smoothness of its induced Moreau envelope. Further, we explore beyond our theory with empirical tests.
Using AI Uncertainty Quantification to Improve Human Decision-Making
Authors: Laura Marusich, Jonathan Bakdash, Yan Zhou, Murat Kantarcioglu

AI Uncertainty Quantification (UQ) has the potential to improve human decision-making beyond AI predictions alone by providing additional probabilistic information to users. The majority of past research on AI and human decision-making has concentrated on model explainability and interpretability, with little focus on understanding the potential impact of UQ on human decision-making. We evaluated the impact on human decision-making for instance-level UQ, calibrated using a strict scoring rule, in two online behavioral experiments. In the first experiment, our results showed that UQ was beneficial for decision-making performance compared to only AI predictions. In the second experiment, we found UQ had generalizable benefits for decision-making across a variety of representations for probabilistic information. These results indicate that implementing high quality, instance-level UQ for AI may improve decision-making with real systems compared to AI predictions alone.
On the Tractability of SHAP Explanations under Markovian Distributions
Authors: Reda Marzouk, Colin De La Higuera

Thanks to its solid theoretical foundation, the SHAP framework is arguably one the most widely utilized frameworks for local explainability of ML models. Despite its popularity, its exact computation is known to be very challenging, proven to be NP-Hard in various configurations. Recent works have unveiled positive complexity results regarding the computation of the SHAP score for specific model families, encompassing decision trees, random forests, and some classes of boolean circuits. Yet, all these positive results hinge on the assumption of feature independence, often simplistic in real-world scenarios. In this article, we investigate the computational complexity of the SHAP score by relaxing this assumption and introducing a Markovian perspective. We show that, under the Markovian assumption, computing the SHAP score for the class of Weighted automata, Disjoint DNFs and Decision Trees can be performed in polynomial time, offering a first positive complexity result for the problem of SHAP score computation that transcends the limitations of the feature independence assumption.
Classification under Nuisance Parameters and Generalized Label Shift in Likelihood-Free Inference
Authors: Luca Masserano, Alexander Shen, Michele Doro, Tommaso Dorigo, Rafael Izbicki, Ann B. Lee

An open scientific challenge is how to classify events with reliable measures of uncertainty, when we have a mechanistic model of the data-generating process but the distribution over both labels and latent nuisance parameters is different between train and target data. We refer to this type of distributional shift as generalized label shift (GLS). Direct classification using observed data $\mathbf{X}$ as covariates leads to biased predictions and invalid uncertainty estimates of labels $Y$. We overcome these biases by proposing a new method for robust uncertainty quantification that casts classification as a hypothesis testing problem under nuisance parameters. The key idea is to estimate the classifier’s receiver operating characteristic (ROC) across the entire nuisance parameter space, which allows us to devise cutoffs that are invariant under GLS. Our method effectively endows a pre-trained classifier with domain adaptation capabilities and returns valid prediction sets while maintaining high power. We demonstrate its performance on two challenging scientific problems in biology and astroparticle physics with data from realistic mechanistic models.
On the Consistency of Kernel Methods with Dependent Observations
Authors: Pierre-François Massiani, Sebastian Trimpe, Friedrich Solowjow

The consistency of a learning method is usually established under the assumption that the observations are a realization of an independent and identically distributed (i.i.d.) or mixing process. Yet, kernel methods such as support vector machines (SVMs), Gaussian processes, or conditional kernel mean embeddings (CKMEs) all give excellent performance under sampling schemes that are obviously non-i.i.d., such as when data comes from a dynamical system. We propose the new notion of empirical weak convergence (EWC) as a general assumption explaining such phenomena for kernel methods. It assumes the existence of a random asymptotic data distribution and is a strict weakening of previous assumptions in the field. Our main results then establish consistency of SVMs, kernel mean embeddings, and general Hilbert-space valued empirical expectations with EWC data. Our analysis holds for both finite- and infinite-dimensional outputs, as we extend classical results of statistical learning to the latter case. In particular, it is also applicable to CKMEs. Overall, our results open new classes of processes to statistical learning and can serve as a foundation for a theory of learning beyond i.i.d. and mixing.
Online Variational Sequential Monte Carlo
Authors: Alessandro Mastrototaro, Jimmy Olsson

Being the most classical generative model for serial data, state-space models (SSM) are fundamental in AI and statistical machine learning. In SSM, any form of parameter learning or latent state inference typically involves the computation of complex latent-state posteriors. In this work, we build upon the variational sequential Monte Carlo (VSMC) method, which provides computationally efficient and accurate model parameter estimation and Bayesian latent-state inference by combining particle methods and variational inference. While standard VSMC operates in the offline mode, by re-processing repeatedly a given batch of data, we distribute the approximation of the gradient of the VSMC surrogate ELBO in time using stochastic approximation, allowing for online learning in the presence of streams of data. This results in an algorithm, online VSMC, that is capable of performing efficiently, entirely on-the-fly, both parameter estimation and particle proposal adaptation. In addition, we provide rigorous theoretical results describing the algorithm’s convergence properties as the number of data tends to infinity as well as numerical illustrations of its excellent convergence properties and usefulness also in batch-processing settings.
Amortized Variational Deep Kernel Learning
Authors: Alan L. S. Matias, César Lincoln Mattos, João Paulo Pordeus Gomes, Diego Mesquita

Deep kernel learning (DKL) marries the uncertainty quantification of Gaussian processes (GPs) and the representational power of deep neural networks. However, training DKL is challenging and often leads to overfitting. Most notably, DKL often learns “non-local” kernels — incurring spurious correlations. To remedy this issue, we propose using amortized inducing points and a parameter-sharing scheme, which ties together the amortization and DKL networks. This design imposes an explicit dependency between the ELBO’s model fit and capacity terms. In turn, this prevents the former from dominating the optimization procedure and incurring the aforementioned spurious correlations. Extensive experiments show that our resulting method, amortized varitional DKL (AVDKL), i) consistently outperforms DKL and standard GPs for tabular data; ii) achieves significantly higher accuracy than DKL in node classification tasks; and iii) leads to substantially better accuracy and negative log-likelihood than DKL on CIFAR100.
Hieros: Hierarchical Imagination on Structured State Space Sequence World Models
Authors: Paul Mattes, Rainer Schlosser, Ralf Herbrich

One of the biggest challenges to modern deep reinforcement learning (DRL) algorithms is sample efficiency. Many approaches learn a world model in order to train an agent entirely in imagination, eliminating the need for direct environment interaction during training. However, these methods often suffer from either a lack of imagination accuracy, exploration capabilities, or runtime efficiency. We propose HIEROS, a hierarchical policy that learns time abstracted world representations and imagines trajectories at multiple time scales in latent space. HIEROS uses an S5 layer-based world model, which predicts next world states in parallel during training and iteratively during environment interaction. Due to the special properties of S5 layers, our method can train in parallel and predict next world states iteratively during imagination. This allows for more efficient training than RNN-based world models and more efficient imagination than Transformer-based world models. We show that our approach outperforms the state of the art in terms of mean and median normalized human score on the Atari 100k benchmark, and that our proposed world model is able to predict complex dynamics very accurately. We also show that HIEROS displays superior exploration capabilities compared to existing approaches.
Craftax: A Lightning-Fast Benchmark for Open-Ended Reinforcement Learning
Authors: Michael Matthews, Michael Beukman, Benjamin Ellis, Mikayel Samvelyan, Matthew Thomas Jackson, Samuel Coward, Jakob Nicolaus Foerster

Benchmarks play a crucial role in the development and analysis of reinforcement learning (RL) algorithms. We identify that existing benchmarks used for research into open-ended learning fall into one of two categories. Either they are too slow for meaningful research to be performed without enormous computational resources, like Crafter, NetHack and Minecraft, or they are not complex enough to pose a significant challenge, like Minigrid and Procgen. To remedy this, we first present Craftax-Classic: a ground-up rewrite of Crafter in JAX that runs up to 250x faster than the Python-native original. A run of PPO using 1 billion environment interactions finishes in under an hour using only a single GPU and averages 90% of the optimal reward. To provide a more compelling challenge we present the main Craftax benchmark, a significant extension of the Crafter mechanics with elements inspired from NetHack. Solving Craftax requires deep exploration, long term planning and memory, as well as continual adaptation to novel situations as more of the world is discovered. We show that existing methods including global and episodic exploration, as well as unsupervised environment design fail to make material progress on the benchmark. We therefore believe that Craftax can for the first time allow researchers to experiment in a complex, open-ended environment with limited computational resources.
Sampling in Unit Time with Kernel Fisher-Rao Flow
Authors: Aimee Maurais, Youssef Marzouk

We introduce a new mean-field ODE and corresponding interacting particle systems (IPS) for sampling from an unnormalized target density. The IPS are gradient-free, available in closed form, and only require the ability to sample from a reference density and compute the (unnormalized) target-to-reference density ratio. The mean-field ODE is obtained by solving a Poisson equation for a velocity field that transports samples along the geometric mixture of the two densities, $\pi_0^{1-t} \pi_1^t$, which is the path of a particular Fisher-Rao gradient flow. We employ a RKHS ansatz for the velocity field, which makes the Poisson equation tractable and enables discretization of the resulting mean-field ODE over finite samples. The mean-field ODE can be additionally be derived from a discrete-time perspective as the limit of successive linearizations of the Monge-Ampère equations within a framework known as sample-driven optimal transport. We introduce a stochastic variant of our approach and demonstrate empirically that our IPS can produce high-quality samples from varied target distributions, outperforming comparable gradient-free particle systems and competitive with gradient-based alternatives.
Joint Composite Latent Space Bayesian Optimization
Authors: Natalie Maus, Zhiyuan Jerry Lin, Maximilian Balandat, Eytan Bakshy

Bayesian Optimization (BO) is a technique for sample-efficient black-box optimization that employs probabilistic models to identify promising input for evaluation. When dealing with composite-structured functions, such as $f=g \circ h$, evaluating a specific location $x$ yields observations of both the final outcome $f(x) = g(h(x))$ as well as the intermediate output(s) $h(x)$. Previous research has shown that integrating information from these intermediate outputs can enhance BO performance substantially. However, existing methods struggle if the outputs $h(x)$ are high-dimensional. Many relevant problems fall into this setting, including in the context of generative AI, molecular design, or robotics. To effectively tackle these challenges, we introduce Joint Composite Latent Space Bayesian Optimization (JoCo), a novel framework that jointly trains neural network encoders and probabilistic models to adaptively compress high-dimensional input and output spaces into manageable latent representations. This enables effective BO on these compressed representations, allowing JoCo to outperform other state-of-the-art methods in high-dimensional BO on a wide variety of simulated and real-world problems.
HarmBench: A Standardized Evaluation Framework for Automated Red Teaming and Robust Refusal
Authors: Mantas Mazeika, Long Phan, Xuwang Yin, Andy Zou, Zifan Wang, Norman Mu, Elham Sakhaee, Nathaniel Li, Steven Basart, Bo Li, David Forsyth, Dan Hendrycks

Automated red teaming holds substantial promise for uncovering and mitigating the risks associated with the malicious use of large language models (LLMs), yet the field lacks a standardized evaluation framework to rigorously assess new methods. To address this issue, we introduce HarmBench, a standardized evaluation framework for automated red teaming. We identify several desirable properties previously unaccounted for in red teaming evaluations and systematically design HarmBench to meet these criteria. Using HarmBench, we conduct a large-scale comparison of 18 red teaming methods and 33 target LLMs and defenses, yielding novel insights. We also introduce a highly efficient adversarial training method that greatly enhances LLM robustness across a wide range of attacks, demonstrating how HarmBench enables codevelopment of attacks and defenses. We open source HarmBench at https://github.com/centerforaisafety/HarmBench.
Deep Fusion: Efficient Network Training via Pre-trained Initializations
Authors: Hanna Mazzawi, Javier Gonzalvo, Michael Wunder, Sammy Jerome, Benoit Dherin

Training deep neural networks for large language models (LLMs) remains computationally very expensive. To mitigate this, network growing algorithms offer potential cost savings, but their underlying mechanisms are poorly understood. In this paper, we propose a theoretical framework using backward error analysis to illuminate the dynamics of mid-training network growth. Furthermore, we introduce Deep Fusion, an efficient network training approach that leverages pre-trained initializations of smaller networks, facilitating network growth from diverse sources. Our experiments validate the power of our theoretical framework in guiding the optimal use of Deep Fusion. With carefully optimized training dynamics, Deep Fusion demonstrates significant reductions in both training time and resource consumption. Importantly, these gains are achieved without sacrificing performance. We demonstrate reduced computational requirements, and improved generalization performance on a variety of NLP tasks and T5 model sizes.