The Future of Fundamental Science Led by Generative Closed-Loop Artificial Intelligence

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 of high-quality data for scientific practice and model discovery are more difficult to access. Generative AI, in general, and Large Language Models in particular, may represent an opportunity to augment and accelerate the scientific discovery of fundamental deep science with quantitative models. Here we explore and investigate aspects of an AI-driven, automated, closed-loop approach to scientific discovery, including self-driven hypothesis generation and open-ended autonomous exploration of the hypothesis space. Integrating AI-driven automation into the practice of science would mitigate current problems, including the replication of findings, systematic production of data, and ultimately democratisation of the scientific process. Realising these possibilities requires a vision for augmented AI coupled with a diversity of AI approaches able to deal with fundamental aspects of causality analysis and model discovery while enabling unbiased search across the space of putative explanations. These advances hold the promise to unleash AI's potential for searching and discovering the fundamental structure of our world beyond what human scientists have been able to achieve. Such a vision would push the boundaries of new fundamental science rather than automatize current workflows and instead open doors for technological innovation to tackle some of the greatest challenges facing humanity today.Comment: 35 pages, first draft of the final report from the Alan Turing Institute on AI for Scientific Discover

Designing algorithms to aid discovery by chemical robots

Recently, automated robotic systems have become very efficient, thanks to improved coupling between sensor systems and algorithms, of which the latter have been gaining significance thanks to the increase in computing power over the past few decades. However, intelligent automated chemistry platforms for discovery orientated tasks need to be able to cope with the unknown, which is a profoundly hard problem. In this Outlook, we describe how recent advances in the design and application of algorithms, coupled with the increased amount of chemical data available, and automation and control systems may allow more productive chemical research and the development of chemical robots able to target discovery. This is shown through examples of workflow and data processing with automation and control, and through the use of both well-used and cutting-edge algorithms illustrated using recent studies in chemistry. Finally, several algorithms are presented in relation to chemical robots and chemical intelligence for knowledge discovery

Closing the loop: assisting archival appraisal and information retrieval in one sweep

In this article, we examine the similarities between the concept of appraisal, a process that takes place within the archives, and the concept of relevance judgement, a process fundamental to the evaluation of information retrieval systems. More specifically, we revisit selection criteria proposed as result of archival research, and work within the digital curation communities, and, compare them to relevance criteria as discussed within information retrieval's literature based discovery. We illustrate how closely these criteria relate to each other and discuss how understanding the relationships between the these disciplines could form a basis for proposing automated selection for archival processes and initiating multi-objective learning with respect to information retrieval

Applying semantic web services to enterprise web

Enterprise Web provides a convenient, extendable, integrated platform for information sharing and knowledge management. However, it still has many drawbacks due to complexity and increasing information glut, as well as the heterogeneity of the information processed. Research in the field of Semantic Web Services has shown the possibility of adding higher level of semantic functionality onto the top of current Enterprise Web, enhancing usability and usefulness of resource, enabling decision support and automation. This paper aims to explore the use of Semantic Web Services in Enterprise Web and discuss the Semantic Web Services (SWS) approach for designing Enterprise Web applications. A Semantic Web Service oriented model is presented, in which resources and services are described by ontology, and processed through Semantic Web Service, allowing integrated administration, interoperability and automated reasoning

Towards runtime discovery, selection and composition of semantic services

Service-orientation is gaining momentum in distributed software applications, mainly because it facilitates interoperability and allows application designers to abstract from underlying implementation technologies. Service composition has been acknowledged as a promising approach to create composite services that are capable of supporting service user needs, possibly by personalising the service delivery through the use of context information or user preferences. In this paper we discuss the challenges of automatic service composition, and present DynamiCoS, which is a novel framework that aims at supporting service composition on demand and at runtime for the benefit of service end-users. We define the DynamiCoS framework based on a service composition life-cycle. Framework mechanisms are introduced to tackle each of the phases and requirements of this life-cycle. Semantic services are used in our framework to enable reasoning on the service requests issued by end users, making it possible to automate service discovery, selection and composition. We validate our framework with a prototype that we have built in order to experiment with the mechanisms we have designed. The prototype was evaluated in a testing environment using some use case scenarios. The results of our evaluation give evidences of the feasibility of our approach to support runtime service composition. We also show the benefits of semantic-based frameworks for service composition, particularly for end-users who will be able to have more control on the service composition process

Optical tomography: Image improvement using mixed projection of parallel and fan beam modes

Mixed parallel and fan beam projection is a technique used to increase the quality images. This research focuses on enhancing the image quality in optical tomography. Image quality can be defined by measuring the Peak Signal to Noise Ratio (PSNR) and Normalized Mean Square Error (NMSE) parameters. The findings of this research prove that by combining parallel and fan beam projection, the image quality can be increased by more than 10%in terms of its PSNR value and more than 100% in terms of its NMSE value compared to a single parallel beam

The benefits of in silico modeling to identify possible small-molecule drugs and their off-target interactions

Accepted for publication in a future issue of Future Medicinal Chemistry.The research into the use of small molecules as drugs continues to be a key driver in the development of molecular databases, computer-aided drug design software and collaborative platforms. The evolution of computational approaches is driven by the essential criteria that a drug molecule has to fulfill, from the affinity to targets to minimal side effects while having adequate absorption, distribution, metabolism, and excretion (ADME) properties. A combination of ligand- and structure-based drug development approaches is already used to obtain consensus predictions of small molecule activities and their off-target interactions. Further integration of these methods into easy-to-use workflows informed by systems biology could realize the full potential of available data in the drug discovery and reduce the attrition of drug candidates.Peer reviewe