mtybilly/Instruct2DS huggingface dataset:
Position: Data-driven Discovery with Large Generative Models
Authors: Bodhisattwa Prasad Majumder, Harshit Surana, Dhruv Agarwal, Sanchaita Hazra, Ashish Sabharwal, Peter Clark
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: With the accumulation of data at an unprecedented rate, its potential to fuel scientific discovery is growing exponentially. This position paper urges the Machine Learning (ML) community to exploit the capabilities of large generative models (LGMs) to develop automated systems for end-to-end data-driven discovery—a paradigm encompassing the search and verification of hypotheses purely from a set of provided datasets, without the need for additional data collection or physical experiments. We first outline several desiderata for an ideal data-driven discovery system. Then, through DataVoyager, a proof-of-concept utilizing GPT-4, we demonstrate how LGMs fulfill several of these desiderata—a feat previously unattainable—while also highlighting important limitations in the current system that open up opportunities for novel ML research. We contend that achieving accurate, reliable, and robust end-to-end discovery systems solely through the current capabilities of LGMs is challenging. We instead advocate for fail-proof tool integration, along with active user moderation through feedback mechanisms, to foster data-driven scientific discoveries with efficiency and reproducibility.
LASER: Linear Compression in Wireless Distributed Optimization
Authors: Ashok Vardhan Makkuva, Marco Bondaschi, Thijs Vogels, Martin Jaggi, Hyeji Kim, Michael Gastpar
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Data-parallel SGD is the de facto algorithm for distributed optimization, especially for large scale machine learning. Despite its merits, communication bottleneck is one of its persistent issues. Most compression schemes to alleviate this either assume noiseless communication links, or fail to achieve good performance on practical tasks. In this paper, we close this gap and introduce <b>LASER</b>: <b>L</b>ine<b>A</b>r Compre<b>S</b>sion in Wir<b>E</b>less Dist<b>R</b>ibuted Optimization. LASER capitalizes on the inherent low-rank structure of gradients and transmits them efficiently over the noisy channels. Whilst enjoying theoretical guarantees similar to those of the classical SGD, LASER shows consistent gains over baselines on a variety of practical benchmarks. In particular, it outperforms the state-of-the-art compression schemes on challenging computer vision and GPT language modeling tasks. On the latter, we obtain 50-64% improvement in perplexity over our baselines for noisy channels.
Auto-Regressive Next-Token Predictors are Universal Learners
Authors: Eran Malach
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Large language models display remarkable capabilities in logical and mathematical reasoning, allowing them to solve complex tasks. Interestingly, these abilities emerge in networks trained on the simple task of next-token prediction. In this work, we present a theoretical framework for studying auto-regressive next-token predictors. We demonstrate that even simple models such as linear next-token predictors, trained on Chain-of-Thought (CoT) data, can approximate any function efficiently computed by a Turing machine. We introduce a new complexity measure—length complexity—which measures the number of intermediate tokens in a CoT sequence required to approximate some target function, and analyze the interplay between length complexity and other notions of complexity. Finally, we show experimentally that simple next-token predictors, such as linear networks and shallow Multi-Layer Perceptrons (MLPs), display non-trivial performance on text generation and arithmetic tasks. Our results demonstrate that the power of today’s LLMs can be attributed, to a great extent, to the auto-regressive next-token training scheme, and not necessarily to a particular choice of architecture.
Self-Composing Policies for Scalable Continual Reinforcement Learning
Authors: Mikel Malagon, Josu Ceberio, Jose A. Lozano
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: This work introduces a growable and modular neural network architecture that naturally avoids catastrophic forgetting and interference in continual reinforcement learning. The structure of each module allows the selective combination of previous policies along with its internal policy accelerating the learning process on the current task. Unlike previous growing neural network approaches, we show that the number of parameters of the proposed approach grows linearly with respect to the number of tasks, and does not sacrifice plasticity to scale. Experiments conducted in benchmark continuous control and visual problems reveal that the proposed approach achieves greater knowledge transfer and performance than alternative methods.
Noise-Aware Algorithm for Heterogeneous Differentially Private Federated Learning
Authors: Saber Malekmohammadi, Yaoliang Yu, Yang Cao
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: High utility and rigorous data privacy are of the main goals of a federated learning (FL) system, which learns a model from the data distributed among some clients. The latter has been tried to achieve by using differential privacy in FL (DPFL). There is often heterogeneity in clients’ privacy requirements, and existing DPFL works either assume uniform privacy requirements for clients or are not applicable when server is not fully trusted (our setting). Furthermore, there is often heterogeneity in batch and/or dataset size of clients, which as shown, results in extra variation in the DP noise level across clients’ model updates. With these sources of heterogeneity, straightforward aggregation strategies, e.g., assigning clients’ aggregation weights proportional to their privacy parameters ($ε$) will lead to lower utility. We propose Robust-HDP, which efficiently estimates the true noise level in clients’ model updates and reduces the noise-level in the aggregated model updates considerably. Robust-HDP improves utility and convergence speed, while being safe to the clients that may maliciously send falsified privacy parameter $ε$ to server. Extensive experimental results on multiple datasets and our theoretical analysis confirm the effectiveness of Robust-HDP. Our code can be found here: https://github.com/Saber-mm/HDPFL.git
Measures of diversity and space-filling designs for categorical data
Authors: Cedric Malherbe, Emilio Domínguez-Sánchez, Merwan Barlier, Igor Colin, Haitham Bou Ammar, Tom Diethe
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Selecting a small subset of items that represent the diversity of a larger population lies at the heart of many data analysis and machine learning applications. However, when it comes to items described by discrete features, the lack of natural ordering and the combinatorial nature of the search space pose significant challenges to the current selection techniques and make existing methods ill-suited. In this paper, we propose to make a step in that direction by proposing novel methods to select subsets of diverse categorical data based on the advances in combinatorial optimization. First, we start to cast the subset selection problem through the lens of the optimization of three diversity metrics. We then provide novel bounds for this problem and present exact solvers that unfortunately come with a high computational cost. To overcome this bottleneck, we go on and show how to employ tools from linear programming and submodular optimization by introducing two computationally plausible methods that still present approximation guarantees about the diversity metrics. Finally, a numerical assessment is provided to illustrate the potential of the designs with respect to state-of-the-art methods.
COPAL: Continual Pruning in Large Language Generative Models
Authors: Srikanth Malla, Joon Hee Choi, Chiho Choi
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Adapting pre-trained large language models to different domains in natural language processing requires two key considerations: high computational demands and model’s inability to continual adaptation. To simultaneously address both issues, this paper presents COPAL (<b>CO</b>ntinual <b>P</b>runing in <b>A</b>daptive <b>L</b>anguage settings), an algorithm developed for pruning large language generative models under a continual model adaptation setting. While avoiding resource-heavy finetuning or retraining, our pruning process is guided by the proposed sensitivity analysis. The sensitivity effectively measures model’s ability to withstand perturbations introduced by the new dataset and finds model’s weights that are relevant for all encountered datasets. As a result, COPAL allows seamless model adaptation to new domains while enhancing the resource efficiency. Our empirical evaluation on a various size of LLMs show that COPAL outperforms baseline models, demonstrating its efficacy in efficiency and adaptability.
Minimum-Norm Interpolation Under Covariate Shift
Authors: Neil Rohit Mallinar, Austin Zane, Spencer Frei, Bin Yu
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Transfer learning is a critical part of real-world machine learning deployments and has been extensively studied in experimental works with overparameterized neural networks. However, even in the simplest setting of linear regression a notable gap still exists in the theoretical understanding of transfer learning. In-distribution research on high-dimensional linear regression has led to the identification of a phenomenon known as <em>benign overfitting</em>, in which linear interpolators overfit to noisy training labels and yet still generalize well. This behavior occurs under specific conditions on the source covariance matrix and input data dimension. Therefore, it is natural to wonder how such high-dimensional linear models behave under transfer learning. We prove the first non-asymptotic excess risk bounds for benignly-overfit linear interpolators in the transfer learning setting. From our analysis, we propose a taxonomy of <em>beneficial</em> and <em>malignant</em> covariate shifts based on the degree of overparameterization. We follow our analysis with empirical studies that show these beneficial and malignant covariate shifts for linear interpolators on real image data, and for fully-connected neural networks in settings where the input data dimension is larger than the training sample size.
Tilting the Odds at the Lottery: the Interplay of Overparameterisation and Curricula in Neural Networks
Authors: Stefano Sarao Mannelli, Yaraslau Ivashynka, Andrew M Saxe, Luca Saglietti
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: A wide range of empirical and theoretical works have shown that overparameterisation can amplify the performance of neural networks. According to the lottery ticket hypothesis, overparameterised networks have an increased chance of containing a sub-network that is well-initialised to solve the task at hand. A more parsimonious approach, inspired by animal learning, consists in guiding the learner towards solving the task by curating the order of the examples, ie. providing a curriculum. However, this learning strategy seems to be hardly beneficial in deep learning applications. In this work, we propose a theoretical analysis that connects curriculum learning and overparameterisation. In particular, we investigate their interplay in the online learning setting for a 2-layer network in the XOR-like Gaussian Mixture problem. Our results show that a high degree of overparameterisation—while simplifying the problem—can limit the benefit from curricula, providing a theoretical account of the ineffectiveness of curricula in deep learning.
Zero-Shot Unsupervised and Text-Based Audio Editing Using DDPM Inversion
Authors: Hila Manor, Tomer Michaeli
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Editing signals using large pre-trained models, in a zero-shot manner, has recently seen rapid advancements in the image domain. However, this wave has yet to reach the audio domain. In this paper, we explore two zero-shot editing techniques for audio signals, which use DDPM inversion with pre-trained diffusion models. The first, which we coin <em>ZEro-shot Text-based Audio (ZETA)</em> editing, is adopted from the image domain. The second, named <em>ZEro-shot UnSupervized (ZEUS)</em> editing, is a novel approach for discovering semantically meaningful editing directions without supervision. When applied to music signals, this method exposes a range of musically interesting modifications, from controlling the participation of specific instruments to improvisations on the melody. Samples and code can be found on our examples page.
Submodular framework for structured-sparse optimal transport
Authors: Piyushi Manupriya, Pratik Jawanpuria, Karthik S. Gurumoorthy, Sakethanath Jagarlapudi, Bamdev Mishra
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Unbalanced optimal transport (UOT) has recently gained much attention due to its flexible framework for handling un-normalized measures and its robustness properties. In this work, we explore learning (structured) sparse transport plans in the UOT setting, i.e., transport plans have an upper bound on the number of non-sparse entries in each column (structured sparse pattern) or in the whole plan (general sparse pattern). We propose novel sparsity-constrained UOT formulations building on the recently explored maximum mean discrepancy based UOT. We show that the proposed optimization problem is equivalent to the maximization of a weakly submodular function over a uniform matroid or a partition matroid. We develop efficient gradient-based discrete greedy algorithms and provide the corresponding theoretical guarantees. Empirically, we observe that our proposed greedy algorithms select a diverse support set and we illustrate the efficacy of the proposed approach in various applications.
Large Language Models are Geographically Biased
Authors: Rohin Manvi, Samar Khanna, Marshall Burke, David B. Lobell, Stefano Ermon
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Large Language Models (LLMs) inherently carry the biases contained in their training corpora, which can lead to the perpetuation of societal harm. As the impact of these foundation models grows, understanding and evaluating their biases becomes crucial to achieving fairness and accuracy. We propose to study what LLMs know about the world we live in through the lens of geography. This approach is particularly powerful as there is ground truth for the numerous aspects of human life that are meaningfully projected onto geographic space such as culture, race, language, politics, and religion. We show various problematic geographic biases, which we define as systemic errors in geospatial predictions. Initially, we demonstrate that LLMs are capable of making accurate zero-shot geospatial predictions in the form of ratings that show strong monotonic correlation with ground truth (Spearman’s $h̊o$ of up to 0.89). We then show that LLMs exhibit common biases across a range of objective and subjective topics. In particular, LLMs are clearly biased against locations with lower socioeconomic conditions (e.g. most of Africa) on a variety of sensitive subjective topics such as attractiveness, morality, and intelligence (Spearman’s $\o̊$ of up to 0.70). Finally, we introduce a bias score to quantify this and find that there is significant variation in the magnitude of bias across existing LLMs. Code is available on the project website: https://rohinmanvi.github.io/GeoLLM.
Position: Graph Foundation Models Are Already Here
Authors: Haitao Mao, Zhikai Chen, Wenzhuo Tang, Jianan Zhao, Yao Ma, Tong Zhao, Neil Shah, Mikhail Galkin, Jiliang Tang
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Graph Foundation Models (GFMs) are emerging as a significant research topic in the graph domain, aiming to develop graph models trained on extensive and diverse data to enhance their applicability across various tasks and domains. Developing GFMs presents unique challenges over traditional Graph Neural Networks (GNNs), which are typically trained from scratch for specific tasks on particular datasets. The primary challenge in constructing GFMs lies in effectively leveraging vast and diverse graph data to achieve positive transfer. Drawing inspiration from existing foundation models in the CV and NLP domains, we propose a novel perspective for the GFM development by advocating for a "graph vocabulary”, in which the basic transferable units underlying graphs encode the invariance on graphs. We ground the graph vocabulary construction from essential aspects including network analysis, expressiveness, and stability. Such a vocabulary perspective can potentially advance the future GFM design in line with the neural scaling laws. All relevant resources with GFM design can be found here.
Towards General Neural Surrogate Solvers with Specialized Neural Accelerators
Authors: Chenkai Mao, Robert Lupoiu, Tianxiang Dai, Mingkun Chen, Jonathan Fan
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Surrogate neural network-based partial differential equation (PDE) solvers have the potential to solve PDEs in an accelerated manner, but they are largely limited to systems featuring fixed domain sizes, geometric layouts, and boundary conditions. We propose Specialized Neural Accelerator-Powered Domain Decomposition Methods (SNAP-DDM), a DDM-based approach to PDE solving in which subdomain problems containing arbitrary boundary conditions and geometric parameters are accurately solved using an ensemble of specialized neural operators. We tailor SNAP-DDM to 2D electromagnetics and fluidic flow problems and show how innovations in network architecture and loss function engineering can produce specialized surrogate subdomain solvers with near unity accuracy. We utilize these solvers with standard DDM algorithms to accurately solve freeform electromagnetics and fluids problems featuring a wide range of domain sizes.
$H$-Consistency Guarantees for Regression
Authors: Anqi Mao, Mehryar Mohri, Yutao Zhong
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We present a detailed study of $H$-consistency bounds for regression. We first present new theorems that generalize the tools previously given to establish $H$-consistency bounds. This generalization proves essential for analyzing $H$-consistency bounds specific to regression. Next, we prove a series of novel $H$-consistency bounds for surrogate loss functions of the squared loss, under the assumption of a symmetric distribution and a bounded hypothesis set. This includes positive results for the Huber loss, all $\ell_p$ losses, $p ≥ 1$, the squared $ε$-insensitive loss, as well as a negative result for the $ε$-insensitive loss used in Support Vector Regression (SVR). We further leverage our analysis of $H$-consistency for regression and derive principled surrogate losses for adversarial regression (Section 5). This readily establishes novel algorithms for adversarial regression, for which we report favorable experimental results in Section 6.
Regression with Multi-Expert Deferral
Authors: Anqi Mao, Mehryar Mohri, Yutao Zhong
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Learning to defer with multiple experts is a framework where the learner can choose to defer the prediction to several experts. While this problem has received significant attention in classification contexts, it presents unique challenges in regression due to the infinite and continuous nature of the label space. In this work, we introduce a novel framework of <em>regression with deferral</em>, which involves deferring the prediction to multiple experts. We present a comprehensive analysis for both the single-stage scenario, where there is simultaneous learning of predictor and deferral functions, and the two-stage scenario, which involves a pre-trained predictor with a learned deferral function. We introduce new surrogate loss functions for both scenarios and prove that they are supported by $H$-consistency bounds. These bounds provide consistency guarantees that are stronger than Bayes consistency, as they are non-asymptotic and hypothesis set-specific. Our framework is versatile, applying to multiple experts, accommodating any bounded regression losses, addressing both instance-dependent and label-dependent costs, and supporting both single-stage and two-stage methods. Our single-stage formulation subsumes as a special case the recent <em>regression with abstention</em> (Cheng et al., 2023) framework, where only a single expert is considered, specifically for the squared loss and a label-independent cost. Minimizing our proposed loss functions directly leads to novel algorithms for regression with deferral. We report the results of extensive experiments showing the effectiveness of our proposed algorithms.
No-Regret Reinforcement Learning in Smooth MDPs
Authors: Davide Maran, Alberto Maria Metelli, Matteo Papini, Marcello Restelli
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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 $ν-$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 $ν-$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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Optimal Transport (OT) has fueled machine learning (ML) across many domains. When paired data measurements $(\boldsymbolμ, \boldsymbolν)$ are coupled to covariates, a challenging conditional distribution learning setting arises. Existing approaches for learning a <em>global</em> 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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 Martínez-Rubio, Christophe Roux, Sebastian Pokutta
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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 $퐗$ 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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 <em>empirical weak convergence (EWC)</em> 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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, <em>amortized varitional</em> 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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, $π_0^1-t π_1^t$, 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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 $f=g ∘ h$, 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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.