arXiv subjects

Geoff Pleiss

Publications and source records attributed to Geoff Pleiss.

At least 19 recordsLinked to original sources

arXiv2026

Changing Modalities: Adapting Remote Sensing Models to New Satellites and Sensors

Machine learning models for remote sensing are trained and deployed on a static set of modalities. However, as we equip newer satellites with novel sensors and retire old ones, practitioners may wish to deploy an existing model on a substitution, superset, or subset of modalities with minimal retraining given data availability or practical computational constraints. We study the setting of updating existing models to changing modalities and identify three main scenarios: Modality Transfer (substitution), Addition (superset), and Peeking (subset). We propose DeluluNet, an architecture with modular components for all three changing modality scenarios. DeluluNet is trained end-to-end, learning a multi-modal model from a unimodal teacher and unlabeled multimodal data via modality hallucination--predicting missing modality representations from those that are present. As a result, DeluluNet can keep predicting even when input modalities change, providing a practical alternative to re-labeling and re-training in a changing world.

cs.CV↗

arXiv2026

Adaptive Candidate Point Thompson Sampling for High-Dimensional Bayesian Optimization

In Bayesian optimization, Thompson sampling selects the evaluation point by sampling from the posterior distribution over the objective function maximizer. Because this sampling problem is intractable for Gaussian process (GP) surrogates, the posterior distribution is typically restricted to fixed discretizations (i.e., candidate points) that become exponentially sparse as dimensionality increases. While previous works aim to increase candidate point density through scalable GP approximations, our orthogonal approach increases density by adaptively reducing the search space during sampling. Specifically, we introduce Adaptive Candidate Thompson Sampling (ACTS), which generates candidate points in subspaces guided by the gradient of a surrogate model sample. ACTS is a simple drop-in replacement for existing TS methods -- including those that use trust regions or other local approximations -- producing better samples of maxima and improved optimization across synthetic and real-world benchmarks.

cs.LG↗

arXiv2026

InfoGatherer: Principled Information Seeking via Evidence Retrieval and Strategic Questioning

LLMs are increasingly deployed in high-stakes domains such as medical triage and legal assistance, often as document-grounded QA systems in which a user provides a description, relevant sources are retrieved, and an LLM generates a prediction. In practice, initial user queries are often underspecified, and a single retrieval pass is insufficient for reliable decision-making, leading to incorrect and overly confident answers. While follow-up questioning can elicit missing information, existing methods typically depend on implicit, unstructured confidence signals from the LLM, making it difficult to determine what remains unknown, what information matters most, and when to stop asking questions. We propose InfoGatherer, a framework that gathers missing information from two complementary sources: retrieved domain documents and targeted follow-up questions to the user. InfoGatherer models uncertainty using Dempster-Shafer belief assignments over a structured evidential network, enabling principled fusion of incomplete and potentially contradictory evidence from both sources without prematurely collapsing to a definitive answer. Across legal and medical tasks, InfoGatherer outperforms strong baselines while requiring fewer turns. By grounding uncertainty in formal evidential theory rather than heuristic LLM signals, InfoGatherer moves towards trustworthy, interpretable decision support in domains where reliability is critical.

cs.CL↗

arXiv2025

We Still Don't Understand High-Dimensional Bayesian Optimization

Existing high-dimensional Bayesian optimization (BO) methods aim to overcome the curse of dimensionality by carefully encoding structural assumptions, from locality to sparsity to smoothness, into the optimization procedure. Surprisingly, we demonstrate that these approaches are outperformed by arguably the simplest method imaginable: Bayesian linear regression. After applying a geometric transformation to avoid boundary-seeking behavior, Gaussian processes with linear kernels match state-of-the-art performance on tasks with 60- to 6,000-dimensional search spaces. Linear models offer numerous advantages over their non-parametric counterparts: they afford closed-form sampling and their computation scales linearly with data, a fact we exploit on molecular optimization tasks with >20,000 observations. Coupled with empirical analyses, our results suggest the need to depart from past intuitions about BO methods in high-dimensions.

cs.LG↗

arXiv2025

Limits of PRM-Guided Tree Search for Mathematical Reasoning with LLMs

While chain-of-thought prompting with Best-of-N (BoN) selection has become popular for mathematical reasoning in large language models (LLMs), its linear structure fails to capture the branching and exploratory nature of complex problem-solving. In this work, we propose an adaptive algorithm to maximize process reward model (PRM) scores over the intractable action space, and investigate whether PRM-guided tree search can improve mathematical reasoning by exploring multiple partial solution paths. Across $23$ diverse mathematical problems using Qwen2.5-Math-7B-Instruct with its associated PRM as a case study, we find that: (1) PRM-guided tree search shows no statistically significant improvements over BoN despite higher costs, (2) Monte Carlo tree search and beam search outperform other PRM-guided tree search methods, (3) PRMs poorly approximate state values and their reliability degrades with reasoning depth, and (4) PRMs generalize poorly out of distribution. This underperformance stems from tree search's greater reliance on unreliable PRM scores, suggesting different reward modeling is necessary before tree search can effectively enhance mathematical reasoning in LLMs.

cs.LG↗

arXiv2025

Asymmetric Duos: Sidekicks Improve Uncertainty

The go-to strategy to apply deep networks in settings where uncertainty informs decisions--ensembling multiple training runs with random initializations--is ill-suited for the extremely large-scale models and practical fine-tuning workflows of today. We introduce a new cost-effective strategy for improving the uncertainty quantification and downstream decisions of a large model (e.g. a fine-tuned ViT-B): coupling it with a less accurate but much smaller "sidekick" (e.g. a fine-tuned ResNet-34) with a fraction of the computational cost. We propose aggregating the predictions of this Asymmetric Duo by simple learned weighted averaging. Surprisingly, despite their inherent asymmetry, the sidekick model almost never harms the performance of the larger model. In fact, across five image classification benchmarks and a variety of model architectures and training schemes (including soups), Asymmetric Duos significantly improve accuracy, uncertainty quantification, and selective classification metrics with only ${\sim}10-20\%$ more computation.

cs.LG↗

arXiv2025

A Nearby Dark Molecular Cloud in the Local Bubble Revealed via H$_2$ Fluorescence

A longstanding prediction in interstellar theory posits that significant quantities of molecular gas, crucial for star formation, may be undetected due to being ``dark" in commonly used molecular gas tracers, such as carbon monoxide. We report the discovery of Eos, the closest dark molecular cloud, located just 94 parsecs from the Sun. This cloud is the first molecular cloud ever to be identified using H$_2$ far ultra-violet (FUV) fluorescent line emission, which traces molecular gas at the boundary layers of star-forming and supernova remnant regions. The cloud edge is outlined along the high-latitude side of the North Polar Spur, a prominent x-ray/radio structure. Our distance estimate utilizes 3D dust maps, the absorption of the soft X-ray background, and hot gas tracers such as O\,{\sc vi}; these place the cloud at a distance consistent with the Local Bubble's surface. Using high-latitude CO maps we note a small amount (M$_{\rm{H}_2}\approx$20-40\,M$_\odot$) of CO-bright cold molecular gas, in contrast with the much larger estimate of the cloud's true molecular mass (M$_{\rm{H}_2}\approx3.4\times 10^3$\,M$_\odot$), indicating most of the cloud is CO-dark. Combining observational data with novel analytical models and simulations, we predict this cloud will photoevaporate in 5.7 million years, placing key constraints on the role of stellar feedback in shaping the closest star-forming regions to the Sun.

astro-ph.GA↗

arXiv2024

Computation-Aware Gaussian Processes: Model Selection And Linear-Time Inference

Model selection in Gaussian processes scales prohibitively with the size of the training dataset, both in time and memory. While many approximations exist, all incur inevitable approximation error. Recent work accounts for this error in the form of computational uncertainty, which enables -- at the cost of quadratic complexity -- an explicit tradeoff between computation and precision. Here we extend this development to model selection, which requires significant enhancements to the existing approach, including linear-time scaling in the size of the dataset. We propose a novel training loss for hyperparameter optimization and demonstrate empirically that the resulting method can outperform SGPR, CGGP and SVGP, state-of-the-art methods for GP model selection, on medium to large-scale datasets. Our experiments show that model selection for computation-aware GPs trained on 1.8 million data points can be done within a few hours on a single GPU. As a result of this work, Gaussian processes can be trained on large-scale datasets without significantly compromising their ability to quantify uncertainty -- a fundamental prerequisite for optimal decision-making.

cs.LG↗

arXiv2024

Theoretical Limitations of Ensembles in the Age of Overparameterization

Classic ensembles generalize better than any single component model. In contrast, recent empirical studies find that modern ensembles of (overparameterized) neural networks may not provide any inherent generalization advantage over single but larger neural networks. This paper clarifies how modern overparameterized ensembles differ from their classic underparameterized counterparts, using ensembles of random feature (RF) regressors as a basis for developing theory. In contrast to the underparameterized regime, where ensembling typically induces regularization and increases generalization, we prove with minimal assumptions that infinite ensembles of overparameterized RF regressors become pointwise equivalent to (single) infinite-width RF regressors, and finite width ensembles rapidly converge to single models with the same parameter budget. These results, which are exact for ridgeless models and approximate for small ridge penalties, imply that overparameterized ensembles and single large models exhibit nearly identical generalization. We further characterize the predictive variance amongst ensemble members, demonstrating that it quantifies the expected effects of increasing capacity rather than capturing any conventional notion of uncertainty. Our results challenge common assumptions about the advantages of ensembles in overparameterized settings, prompting a reconsideration of how well intuitions from underparameterized ensembles transfer to deep ensembles and the overparameterized regime.

stat.ML↗

arXiv2024

How Useful is Intermittent, Asynchronous Expert Feedback for Bayesian Optimization?

Bayesian optimization (BO) is an integral part of automated scientific discovery -- the so-called self-driving lab -- where human inputs are ideally minimal or at least non-blocking. However, scientists often have strong intuition, and thus human feedback is still useful. Nevertheless, prior works in enhancing BO with expert feedback, such as by incorporating it in an offline or online but blocking (arrives at each BO iteration) manner, are incompatible with the spirit of self-driving labs. In this work, we study whether a small amount of randomly arriving expert feedback that is being incorporated in a non-blocking manner can improve a BO campaign. To this end, we run an additional, independent computing thread on top of the BO loop to handle the feedback-gathering process. The gathered feedback is used to learn a Bayesian preference model that can readily be incorporated into the BO thread, to steer its exploration-exploitation process. Experiments on toy and chemistry datasets suggest that even just a few intermittent, asynchronous expert feedback can be useful for improving or constraining BO. This can especially be useful for its implication in improving self-driving labs, e.g. making them more data-efficient and less costly.

cs.LG↗

arXiv2024

Lifelong Learning of Video Diffusion Models From a Single Video Stream

This work demonstrates that training autoregressive video diffusion models from a single video stream$\unicode{x2013}$resembling the experience of embodied agents$\unicode{x2013}$is not only possible, but can also be as effective as standard offline training given the same number of gradient steps. Our work further reveals that this main result can be achieved using experience replay methods that only retain a subset of the preceding video stream. To support training and evaluation in this setting, we introduce four new datasets for streaming lifelong generative video modeling: Lifelong Bouncing Balls, Lifelong 3D Maze, Lifelong Drive, and Lifelong PLAICraft, each consisting of one million consecutive frames from environments of increasing complexity.

cs.CV↗

arXiv2024

Approximation-Aware Bayesian Optimization

High-dimensional Bayesian optimization (BO) tasks such as molecular design often require 10,000 function evaluations before obtaining meaningful results. While methods like sparse variational Gaussian processes (SVGPs) reduce computational requirements in these settings, the underlying approximations result in suboptimal data acquisitions that slow the progress of optimization. In this paper we modify SVGPs to better align with the goals of BO: targeting informed data acquisition rather than global posterior fidelity. Using the framework of utility-calibrated variational inference, we unify GP approximation and data acquisition into a joint optimization problem, thereby ensuring optimal decisions under a limited computational budget. Our approach can be used with any decision-theoretic acquisition function and is compatible with trust region methods like TuRBO. We derive efficient joint objectives for the expected improvement and knowledge gradient acquisition functions in both the standard and batch BO settings. Our approach outperforms standard SVGPs on high-dimensional benchmark tasks in control and molecular design.

cs.LG↗

arXiv2024

Solving Models of Economic Dynamics with Ridgeless Kernel Regressions

This paper proposes a ridgeless kernel method for solving infinite-horizon, deterministic, continuous-time models in economic dynamics, formulated as systems of differential-algebraic equations with asymptotic boundary conditions (e.g., transversality). Traditional shooting methods enforce the asymptotic boundary conditions by targeting a known steady state -- which is numerically unstable, hard to tune, and unable to address cases with steady-state multiplicity. Instead, our approach solves the underdetermined problem without imposing the asymptotic boundary condition, using regularization to select the unique solution fulfilling transversality among admissible trajectories. In particular, ridgeless kernel methods recover this path by selecting the minimum norm solution, coinciding with the non-explosive trajectory. We provide theoretical guarantees showing that kernel solutions satisfy asymptotic boundary conditions without imposing them directly, and we establish a consistency result ensuring convergence within the solution concept of differential-algebraic equations. Finally, we illustrate the method in canonical models and demonstrate its ability to handle problems with multiple steady states.

econ.GN↗

arXiv2024

Layerwise Proximal Replay: A Proximal Point Method for Online Continual Learning

In online continual learning, a neural network incrementally learns from a non-i.i.d. data stream. Nearly all online continual learning methods employ experience replay to simultaneously prevent catastrophic forgetting and underfitting on past data. Our work demonstrates a limitation of this approach: neural networks trained with experience replay tend to have unstable optimization trajectories, impeding their overall accuracy. Surprisingly, these instabilities persist even when the replay buffer stores all previous training examples, suggesting that this issue is orthogonal to catastrophic forgetting. We minimize these instabilities through a simple modification of the optimization geometry. Our solution, Layerwise Proximal Replay (LPR), balances learning from new and replay data while only allowing for gradual changes in the hidden activation of past data. We demonstrate that LPR consistently improves replay-based online continual learning methods across multiple problem settings, regardless of the amount of available replay memory.

cs.LG↗

arXiv2024

MCMC-driven learning

This paper is intended to appear as a chapter for the Handbook of Markov Chain Monte Carlo. The goal of this chapter is to unify various problems at the intersection of Markov chain Monte Carlo (MCMC) and machine learning$\unicode{x2014}$which includes black-box variational inference, adaptive MCMC, normalizing flow construction and transport-assisted MCMC, surrogate-likelihood MCMC, coreset construction for MCMC with big data, Markov chain gradient descent, Markovian score climbing, and more$\unicode{x2014}$within one common framework. By doing so, the theory and methods developed for each may be translated and generalized.

stat.ML↗

arXiv2024

A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?

Automation is one of the cornerstones of contemporary material discovery. Bayesian optimization (BO) is an essential part of such workflows, enabling scientists to leverage prior domain knowledge into efficient exploration of a large molecular space. While such prior knowledge can take many forms, there has been significant fanfare around the ancillary scientific knowledge encapsulated in large language models (LLMs). However, existing work thus far has only explored LLMs for heuristic materials searches. Indeed, recent work obtains the uncertainty estimate -- an integral part of BO -- from point-estimated, non-Bayesian LLMs. In this work, we study the question of whether LLMs are actually useful to accelerate principled Bayesian optimization in the molecular space. We take a sober, dispassionate stance in answering this question. This is done by carefully (i) viewing LLMs as fixed feature extractors for standard but principled BO surrogate models and by (ii) leveraging parameter-efficient finetuning methods and Bayesian neural networks to obtain the posterior of the LLM surrogate. Our extensive experiments with real-world chemistry problems show that LLMs can be useful for BO over molecules, but only if they have been pretrained or finetuned with domain-specific data.

cs.LG↗

arXiv2023

Large-Scale Gaussian Processes via Alternating Projection

Training and inference in Gaussian processes (GPs) require solving linear systems with $n\times n$ kernel matrices. To address the prohibitive $\mathcal{O}(n^3)$ time complexity, recent work has employed fast iterative methods, like conjugate gradients (CG). However, as datasets increase in magnitude, the kernel matrices become increasingly ill-conditioned and still require $\mathcal{O}(n^2)$ space without partitioning. Thus, while CG increases the size of datasets GPs can be trained on, modern datasets reach scales beyond its applicability. In this work, we propose an iterative method which only accesses subblocks of the kernel matrix, effectively enabling mini-batching. Our algorithm, based on alternating projection, has $\mathcal{O}(n)$ per-iteration time and space complexity, solving many of the practical challenges of scaling GPs to very large datasets. Theoretically, we prove the method enjoys linear convergence. Empirically, we demonstrate its fast convergence in practice and robustness to ill-conditioning. On large-scale benchmark datasets with up to four million data points, our approach accelerates GP training and inference by speed-up factors up to $27\times$ and $72 \times$, respectively, compared to CG.

cs.LG↗

arXiv2023

CoLA: Exploiting Compositional Structure for Automatic and Efficient Numerical Linear Algebra

Many areas of machine learning and science involve large linear algebra problems, such as eigendecompositions, solving linear systems, computing matrix exponentials, and trace estimation. The matrices involved often have Kronecker, convolutional, block diagonal, sum, or product structure. In this paper, we propose a simple but general framework for large-scale linear algebra problems in machine learning, named CoLA (Compositional Linear Algebra). By combining a linear operator abstraction with compositional dispatch rules, CoLA automatically constructs memory and runtime efficient numerical algorithms. Moreover, CoLA provides memory efficient automatic differentiation, low precision computation, and GPU acceleration in both JAX and PyTorch, while also accommodating new objects, operations, and rules in downstream packages via multiple dispatch. CoLA can accelerate many algebraic operations, while making it easy to prototype matrix structures and algorithms, providing an appealing drop-in tool for virtually any computational effort that requires linear algebra. We showcase its efficacy across a broad range of applications, including partial differential equations, Gaussian processes, equivariant model construction, and unsupervised learning.

cs.LG↗