Toward Building Science Discovery Machines

The paper surveys automated scientific discovery, from equation discovery and symbolic regression to autonomous discovery systems and agents. It discusses the individual approaches from a "big picture" perspective and in context, but also discusses open issues and recent topics like the various roles of deep neural networks in this area, aiding in the discovery of human-interpretable knowledge. Further, we will present closed-loop scientific discovery systems, starting with t...

We outline emerging opportunities and challenges to enhance the utility of AI for scientific discovery. The distinct goals of AI for industry versus the goals of AI for science create tension between identifying patterns in data versus discovering patterns in the world from data. If we address the fundamental challenges associated with "bridging the gap" between domain-driven scientific models and data-driven AI learning machines, then we expect that these AI models can trans...

Inspired by recent and revolutionary developments in AI, particularly in language understanding and generation, we set about designing AI systems that are able to address complex scientific tasks that challenge human capabilities to make new discoveries. Central to our approach is the notion of natural language as core representation, reasoning, and exchange format between scientific AI and human scientists. In this paper, we identify and discuss some of the main research cha...

Technological advancements have substantially increased computational power and data availability, enabling the application of powerful machine-learning (ML) techniques across various fields. However, our ability to leverage ML methods for scientific discovery, {\it i.e.} to obtain fundamental and formalized knowledge about natural processes, is still in its infancy. In this review, we explore how the scientific community can increasingly leverage ML techniques to achieve sci...

Imagine an oracle that correctly predicts the outcome of every particle physics experiment, the products of every chemical reaction, or the function of every protein. Such an oracle would revolutionize science and technology as we know them. However, as scientists, we would not be satisfied with the oracle itself. We want more. We want to comprehend how the oracle conceived these predictions. This feat, denoted as scientific understanding, has frequently been recognized as th...

Recent advances in machine learning and AI, including Generative AI and LLMs, are disrupting technological innovation, product development, and society as a whole. AI's contribution to technology can come from multiple approaches that require access to large training data sets and clear performance evaluation criteria, ranging from pattern recognition and classification to generative models. Yet, AI has contributed less to fundamental science in part because large data sets o...

Despite the success of neural networks at solving concrete physics problems, their use as a general-purpose tool for scientific discovery is still in its infancy. Here, we approach this problem by modelling a neural network architecture after the human physical reasoning process, which has similarities to representation learning. This allows us to make progress towards the long-term goal of machine-assisted scientific discovery from experimental data without making prior assu...

Scientific research's mandate is to comprehend and explore the world, as well as to improve it based on experience and knowledge. Knowledge embedding and knowledge discovery are two significant methods of integrating knowledge and data. Through knowledge embedding, the barriers between knowledge and data can be eliminated, and machine learning models with physical common sense can be established. Meanwhile, humans' understanding of the world is always limited, and knowledge d...

Recent years have seen the dramatic rise of the usage of AI algorithms in pure mathematics and fundamental sciences such as theoretical physics. This is perhaps counter-intuitive since mathematical sciences require the rigorous definitions, derivations, and proofs, in contrast to the experimental sciences which rely on the modelling of data with error-bars. In this Perspective, we categorize the approaches to mathematical discovery as "top-down", "bottom-up" and "meta-mathema...

This report documents the programme and the outcomes of Dagstuhl Seminar 22382 "Machine Learning for Science: Bridging Data-Driven and Mechanistic Modelling". Today's scientific challenges are characterised by complexity. Interconnected natural, technological, and human systems are influenced by forces acting across time- and spatial-scales, resulting in complex interactions and emergent behaviours. Understanding these phenomena -- and leveraging scientific advances to delive...