Alexei Lapkin

Stephen G. Dale, Nikita Kazeev, Alastair J. A. Price et al.

Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, predict, and design. In this roadmap we provide a forward-looking view of AI-enabled science across biology, chemistry, climate science, mathematics, materials science, physics, self-driving laboratories and unconventional computing. Several shared themes emerge: the need for diverse and trustworthy data, transferable electronic-structure and interatomic models, AI systems integrated into end-to-end scientific workflows that connect simulations to experiments and generative systems grounded in synthesisability rather than purely idealised phases. Across domains, we highlight how large foundation models, active learning and self-driving laboratories can close loops between prediction and validation while maintaining reproducibility and physical interpretability. Taken together, these perspectives outline where AI-enabled science stands today, identify bottlenecks in data, methods and infrastructure, and chart concrete directions for building AI systems that are not only more powerful but also more transparent and capable of accelerating discovery in complex real-world environments.

Carl Poelking, Yehia Amar, Alexei Lapkin et al.

Capturing the microscopic interactions that determine molecular reactivity poses a challenge across the physical sciences. Even a basic understanding of the underlying reaction mechanisms can substantially accelerate materials and compound design, including the development of new catalysts or drugs. Given the difficulties routinely faced by both experimental and theoretical investigations that aim to improve our mechanistic understanding of a reaction, recent advances have focused on data-driven routes to derive structure-property relationships directly from high-throughput screens. However, even these high-quality, high-volume data are noisy, sparse and biased -- placing them in a regime where machine-learning is extremely challenging. Here we show that a statistical approach based on deep filtering of nonlinear feature networks results in physicochemical models that are more robust, transparent and generalize better than standard machine-learning architectures. Using diligent descriptor design and data post-processing, we exemplify the approach using both literature and fresh data on asymmetric catalytic hydrogenation, Palladium-catalyzed cross-coupling reactions, and drug-drug synergy. We illustrate how the sparse models uncovered by the filtering help us formulate physicochemical reaction ``pharmacophores'', investigate experimental bias and derive strategies for mechanism detection and classification.