7 accepted papers
An agent must try new behaviors to explore and improve. In high-stakes environments, an agent that violates safety constraints may cause harm and must be taken offline, curtailing any future interaction. Imitating old behavior is safe, but excessive conservatism discourages exploration. How much beh…
Accurately estimating *semantic* aleatoric and epistemic uncertainties in large language models (LLMs) is particularly challenging in free-form question answering (QA), where obtaining stable estimates often requires many expensive generations. We introduce a **diversity-steered sampler** that disco…
Algorithms for machine learning-guided design, or *design algorithms*, use machine learning-based predictions to propose novel objects with desired property values. Given a new design task—for example, to design novel proteins with high binding affinity to a therapeutic target—one must choose a desi…
Many risk-sensitive applications require well-calibrated prediction sets over multiple, potentially correlated target variables, for which the prediction algorithm may report correlated errors. In this work, we aim to construct the conformal prediction set accounting for the joint correlation struct…
Many scientific and industrial applications require the joint optimization of multiple, potentially competing objectives. Multi-objective Bayesian optimization (MOBO) is a sample-efficient framework for identifying Pareto-optimal solutions. At the heart of MOBO is the acquisition function, which det…
We introduce a theoretical framework for sampling from unnormalized densities based on a smoothing scheme that uses an isotropic Gaussian kernel with a single fixed noise scale. We prove one can decompose sampling from a density (minimal assumptions made on the density) into a sequence of sampling f…
We introduce GAUCHE, an open-source library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of probabilistic machine learning, affording particular advantages for uncertainty quantification and Bayesian optimisation. Extending Gaussian processes to molecular repr…