Future Panel – Where do we go from here? – Tuesday 1st March 16:15-17:00

This panel is a Q+A session about the future. Our network was set up to bring researchers together to show how cutting edge artificial and augmented technologies can be used to push the boundaries of scientific discovery. Over 3 years have passed since our launch and this panel will reflect on the progress that has been made over these past few years, and consider where the AI 4 Scientific Discovery research landscape is going to progress in the coming years. We have a panel made up of the core AI4SD Network team, and some additional experts in industry and academia who can offer a range of perspectives about this topic.

Panelists:

Dr Mercedes Arguello Castelerio (University of Southampton)
Dr Mercedes Arguello Casteleiro is a physicist – BSc and PhD in Physics – who works on Bio-Health Informatics. She is interested in “One Health”, considering public and animal health and the ecosystems interlinking them. Her research ties to in Artificial Intelligence, and and more specifically to Semantic Deep Learning (SemDeep) that is a blending of Semantic Web technologies and Deep Learning for Natural Language Processing.

Professor Jeremy Frey (University of Southampton)
Jeremy Frey is a Professor of Physical Chemistry and the head of the Computational Systems Chemistry Group at the University of Southampton. Before working at Southampton, he obtained his DPhil on experimental and theoretical aspects of van der Waals complexes in the Physical Chemistry Labs, Oxford University under the supervision of Professor Brian Howard, followed by a NATO/EPSRC fellowship at the Lawrence Berkeley Laboratory and University of California, with Professor Y. T. Lee. Jeremy’s experimental research probes molecular organisation in environments from single molecules in molecular beams to liquid interfaces using laser spectroscopy from the IR to soft X-rays. He investigates how e-Science infrastructure supports scientific research with an emphasis on the way digital infrastructure can enhance the intelligent creation, dissemination and analysis of scientific data.

Professor John Overington (ExScientia)
John has over 30 years experience of drug discovery, encompassing large pharma, biotech, and academia. After his PhD in Protein Modelling and Structural Bioinformatics at Birkbeck College, University of London, and a postdoc at Imperial Cancer Research Fund (now CRUK), John joined Pfizer, this was followed by scientific leadership positions at Inpharmatica, EMBL-EBI, Benevolent AI, and just prior to joining Exscientia, at the Medicines Discovery Catapult. John has a track record of innovation and collaborative science and has developed several of the foundation data resources for AI-base drug discovery.

Professor Mahesan Niranjan (University of Southampton)
Mahesan Niranjan is a Professor of Electronics and Computer Science at Southampton. Prior to this, he worked at the University of Cambridge as a Lecturer in Information Engineering. And the University of Sheffield as a Professor of Computer Science, where he also served as Head of Computer Science and Dean of Engineering. Mahesan works in the area of machine learning, and his research interests are in the algorithmic and applied aspects of the subject. He has worked on a range of applications of machine learning and neural networks including speech and language processing, computer vision and computational finance. Currently, the major focus of his research is in computational biology. Alongside his duties at Southampton University, he also often travels to other international universities to present his research and teach intense short courses in Machine Learning.

Dr Colin Bird (University of Southampton)
Having obtained his BSc and PhD in chemistry at the University of Southampton, Colin Bird joined IBM UK Laboratories. After contributing to IBM’s electrochromic display technology, he transferred to the IBM UK Scientific Centre to develop advanced image and visualization applica- tions. His work on content-based image retrieval led to a 1-year second- ment in 1999 back to the University of Southampton. On returning to IBM, he was involved in various aspects of information management, specializing in classification and metadata, and became an information ar- chitect. When he left IBM, he resumed his collaboration with Professor Jeremy Frey on e-research projects, which began in 2000 as an industrial partner for the CombeChem project. He has worked with Jeremy on a range of projects related to the management of scientific records on digital platforms; the smart spaces project; and on the ITaaU Network+, with re- gard particularly to the libraries and food themes.

Panel on Explainable AI – Wednesday 2nd March 11:40-12:30

Explainable AI is becoming ever more important as AI and ML methods improve and become more complex in nature. Whilst these technologies are incredibly useful and are being used increasingly in scientific research, frequently their opacity and “black box” nature causes issues with respect to transparency, ethical considerations, understanding, biases, etc. This panel is a Q+A session about how Explainable AI can be used to mitigate these issues. We have a panel made up of a range of experts working in different areas related to Explainable AI.

Panelists:

Dr Louise Dennis (University of Manchester)
Louise is a senior lecturer at the University of Manchester where she is part of the Autonomy and Verification group. She is a member of the IEEE Global Initiative for Ethical Considerations in the Design of Autonomous Systems and the IEEE Standards working group for Transparency for Autonomous Systems (P7001). She is currently co-investigator on two EPSRC Hubs for Robotics in Extreme and Challenging Environments: Future AI and Robotics for Space (FAIR-SPACE) and Robotics and AI for Nuclear (RAIN). Her expertise is in the development and verification of autonomous systems with interests in rational agent programming languages, and architectures for autonomous systems, with a particular emphasis on ethical machine reasoning and creating verifiable systems.

Dr Will McNeill (University of Southampton)
William has been a lecturer in Philosophy at the University of Southampton since 2016 and is part of the Philosophy of Language, Philosophy of Mind and Epistemology Research Group. Prior to this he lectured at Kings College London, the University of York and Cardiff University. His research interests are centered on the epistemology of perception, social cognition and inferential knowledge.

Professor Mahesan Niranjan (University of Southampton)
Mahesan Niranjan is a Professor of Electronics and Computer Science at Southampton. Prior to this, he worked at the University of Cambridge as a Lecturer in Information Engineering. And the University of Sheffield as a Professor of Computer Science, where he also served as Head of Computer Science and Dean of Engineering. Mahesan works in the area of machine learning, and his research interests are in the algorithmic and applied aspects of the subject. He has worked on a range of applications of machine learning and neural networks including speech and language processing, computer vision and computational finance. Currently, the major focus of his research is in computational biology. Alongside his duties at Southampton University, he also often travels to other international universities to present his research and teach intense short courses in Machine Learning.

Professor Carlos Zednik (Eindhoven University of Technology)
My research centers on the explanation of natural and artificial cognitive systems. Many of my articles specify norms and best-practice methods for cognitive psychology, neuroscience, and explainable AI. Others develop philosophical concepts and arguments with which to better understand scientific and engineering practice. I am the PI of the DFG-funded project on Generalizability and Simplicity of Mechanistic Explanations in Neuroscience. In addition to my regular research and teaching, I do consulting work on the methodological, normative, and ethical constraints on artificial intelligence, my primary expertise being transparency in machine learning. In this context I have an ongoing relationship with the research team at neurocat GmbH, and have contributed to AI standardization efforts at the German Institute for Standardization (DIN). Before arriving in Eindhoven I was based at the Philosophy-Neuroscience-Cognition program at the University of Magdeburg, and prior to that, at the Institute of Cognitive Science at the University of Osnabrück. I received my PhD from the Indiana University Cognitive Science Program, after receiving a Master’s degree in Philosophy of Mind from the University of Warwick and a Bachelor’s degree in Computer Science and Philosophy from Cornell University. You can find out more about me on Google Scholar, PhilPapers, Publons, and Twitter.

Panel on Digital Needs of the Scientific Community – Thursday 3rd March 11:20-12:10

This panel is a Q+A session about the what the scientific community needs with respect to digital infrastructures and services. Our working practices have changed drastically since the COVID-19 pandemic and arguably we have an even greater need now for improved digital offerings. This panel will discuss what the current community needs both from an academic and industrial perspective. We have a panel of experts in different aspects of digital technologies working in both academia and industry to provide a range of views.

Panelists:

Dr Nessa Carson (Syngenta)
Nessa Carson was born in Warrington, England. She received her MChem degree from Oxford University, before completing postgraduate studies in catalysis and organic methodology at the University of Illinois at Urbana-Champaign. She started in industry as a synthetic chemist for AMRI, then moved within the company to run the high-throughput automation facility on behalf of Eli Lilly in Windlesham, working across both the discovery and process chemistry arenas. She then worked in process development using automation at Pfizer. Nessa started at Syngenta in 2020, working in automation, reaction optimization, and data management. She maintains a website of useful chemistry resources, https://supersciencegrl.co.uk.

Professor Simon Coles (University of Southampton)
Simon Coles is Professor of Structural Chemistry and Director of both the UK National Crystallography Service and the UK Physical Sciences Data-science Service. Simon obtained his BSc and PhD in structural systematics and molecular modelling at the University of Wales, Cardiff in 1992 and 1997 respectively. He held a Postdoctoral appointment with the Royal Institution, but based at the CCLRC Daresbury Laboratory, where he helped build the highly successful Small Molecule Single Crystal beamline, 9.8. In 1998 Simon moved to Southampton to establish a new laboratory and manage the National Crystallography Service. Simon transferred to Chemistry staff in July 2009, when he took over the role of Director of the National Crystallography Service. During the last 20 years he has been awarded a number of grants in the areas of Structural Chemistry, Information Management, eResearch and eLearning. He also became the Director of the UK Physical Sciences Data-science Service in 2019. Simon is an author on around 900 papers covering the areas of structural chemistry, support for chemical synthesis and chemical information and is one of the most prolific chemical crystallographers of all time (measured by number of contributions to the Cambridge Structural Database). He has served on many national and international facilities and professional society bodies and currently sits on the Editorial Boards of Crystallography Reviews and Supramolecular Chemistry.

Dr Janna Hastings (EFPL/UNIL & UCL)
 I am a computer scientist interested in developing artificial intelligence-based computational systems to support research across the biological and social sciences. I am particularly interested in the interface between data science, i.e. algorithms for deriving inferences and predictions based on structured and unstructured data, and knowledge science, i.e. research that amasses, integrates and harnesses what we already know and channels that back towards efforts to make novel discoveries, towards a genuinely cumulative discovery frontier. To this end I have actively contributed to research in computational knowledge representation and reasoning, to community-wide knowledge integration via building semantic standards, and to scientific discovery research using computational approaches across a range of domains.

Professor Alexei Lapkin (University of Cambridge)
Alexei Lapkin graduated with an MChem from Novosibirsk State University, specialising in membrane gas separation. He then worked at Boreskov Institute of Catalysis prior to moving to the University of Bath where he was employed as a research officer, which allowed him to complete his PhD in the area of multiphase membrane catalysis.

Dr Nicola Richmond (GSK)
Nicola currently heads the GSK.ai Fellowship Programme, manages academic collaborations and also has a hands-on role in the Causal Machine Learning team. She has been at GSK for over seventeen years and during that time has held positions in a variety of computational groups. She has focused on designing and developing methodologies to support the discovery and development of new medicines. As a mathematician, Nicola is passionate about identifying novel, mathematically-rooted approaches to solving problems, particularly when they involve aspects of pure mathematics. Prior to joining GSK, Nicola was a Tripos Research Fellow at the University of Sheffield under the supervision of Prof Peter Willett. She also spent two years working at the Statistics and Modelling group at Unilever R&D. Nicola completed a PhD in pure mathematics at the University of Leeds and at the University of Edinburgh, an MSc in computer science and a BSc in mathematics. Nicola is passionate about developing and mentoring people.

Dr Chris Swain (Cambridge MedChem Consuting)
Chris Swain is Founder of Cambridge MedChem Consulting providing drug discovery expertise to a wide range of groups ranging from small academic groups, biotechs, though to small pharma and major international Pharma companies. Previously he was a Senior Director at Merck and was responsible for MedChem and Computational Chemistry activities, he was the Chemistry project director for the team that discovered the NK1 antagonist EMEND for which the team was awarded the RSC BMCS prize. He is also Chair of RSC CICAG and a committee member of the Royal Society of Chemistry Biological and Medicinal Chemistry Sector. He organises the Open Chemical Science workshops and is on the organising committees for the Cambridge MedChem and the Artificial Intelligence in Chemistry meetings. He also works with UCL to provide a computational chemistry for drug discovery course for MRes students.