Marius Urbonas | Searcharxiv

arXiv2026

Towards Trustworthy Physical AI: From Theory to Practice Across Life Cycle

Physical AI refers to AI systems that understand, reason about, and act in accordance with the physical world and its underlying laws, dynamics, and constraints. Unlike conventional AI systems, physical AI interacts continuously with uncertain physical environments, and its actions produce consequences that are physically irreversible. As existing trustworthy AI frameworks have been developed primarily for digital AI systems, they do not fully capture the distinctive challenges of physical AI, such as physical safety, cyber-physical security, and physical manufacturing process. To address this gap, we present a survey of trustworthy physical AI principles. First, we characterize the core capabilities and challenges of physical AI. Second, we examine the role of physics in AI. Third, we trace the end-to-end physical AI life cycle across five core stages and introduce Trustworthy Physical AI Operationalization (T-PAIO). Fourth, we develop the Trustworthy Physical AI (T-PAI) framework, a theoretical framework that organizes key trustworthiness principles and provides a foundation for governing trustworthy physical AI systems.

cs.AI↗

arXiv2023

Automating reward function configuration for drug design

Designing reward functions that guide generative molecular design (GMD) algorithms to desirable areas of chemical space is of critical importance in AI-driven drug discovery. Traditionally, this has been a manual and error-prone task; the selection of appropriate computational methods to approximate biological assays is challenging and the aggregation of computed values into a single score even more so, leading to potential reliance on trial-and-error approaches. We propose a novel approach for automated reward configuration that relies solely on experimental data, mitigating the challenges of manual reward adjustment on drug discovery projects. Our method achieves this by constructing a ranking over experimental data based on Pareto dominance over the multi-objective space, then training a neural network to approximate the reward function such that rankings determined by the predicted reward correlate with those determined by the Pareto dominance relation. We validate our method using two case studies. In the first study we simulate Design-Make-Test-Analyse (DMTA) cycles by alternating reward function updates and generative runs guided by that function. We show that the learned function adapts over time to yield compounds that score highly with respect to evaluation functions taken from the literature. In the second study we apply our algorithm to historical data from four real drug discovery projects. We show that our algorithm yields reward functions that outperform the predictive accuracy of human-defined functions, achieving an improvement of up to 0.4 in Spearman's correlation against a ground truth evaluation function that encodes the target drug profile for that project. Our method provides an efficient data-driven way to configure reward functions for GMD, and serves as a strong baseline for future research into transformative approaches for the automation of drug discovery.

cs.LG↗