Eric B. Ford

Andrew Ferguson, Marisa LaFleur, Lars Ruthotto et al. · stanford

This community paper developed out of the NSF Workshop on the Future of Artificial Intelligence (AI) and the Mathematical and Physics Sciences (MPS), which was held in March 2025 with the goal of understanding how the MPS domains (Astronomy, Chemistry, Materials Research, Mathematical Sciences, and Physics) can best capitalize on, and contribute to, the future of AI. We present here a summary and snapshot of the MPS community's perspective, as of Spring/Summer 2025, in a rapidly developing field. The link between AI and MPS is becoming increasingly inextricable; now is a crucial moment to strengthen the link between AI and Science by pursuing a strategy that proactively and thoughtfully leverages the potential of AI for scientific discovery and optimizes opportunities to impact the development of AI by applying concepts from fundamental science. To achieve this, we propose activities and strategic priorities that: (1) enable AI+MPS research in both directions; (2) build up an interdisciplinary community of AI+MPS researchers; and (3) foster education and workforce development in AI for MPS researchers and students. We conclude with a summary of suggested priorities for funding agencies, educational institutions, and individual researchers to help position the MPS community to be a leader in, and take full advantage of, the transformative potential of AI+MPS.

Theodore Papamarkou, Alexey Lindo, Eric B. Ford

Manifold Markov chain Monte Carlo algorithms have been introduced to sample more effectively from challenging target densities exhibiting multiple modes or strong correlations. Such algorithms exploit the local geometry of the parameter space, thus enabling chains to achieve a faster convergence rate when measured in number of steps. However, acquiring local geometric information can often increase computational complexity per step to the extent that sampling from high-dimensional targets becomes inefficient in terms of total computational time. This paper analyzes the computational complexity of manifold Langevin Monte Carlo and proposes a geometric adaptive Monte Carlo sampler aimed at balancing the benefits of exploiting local geometry with computational cost to achieve a high effective sample size for a given computational cost. The suggested sampler is a discrete-time stochastic process in random environment. The random environment allows to switch between local geometric and adaptive proposal kernels with the help of a schedule. An exponential schedule is put forward that enables more frequent use of geometric information in early transient phases of the chain, while saving computational time in late stationary phases. The average complexity can be manually set depending on the need for geometric exploitation posed by the underlying model.