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AI3SD Semantics and Knowledge Learning for Chemical Design Workshop

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Solent Conference Centre

Southampton

SO14 0YN

United Kingdom

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Description

Designing chemicals, discovering new drugs, discovering materials and indeed all aspects of scientific discovery are all tasks that are highly data driven, and semantic web technologies are key to enabling researchers to deal with high levels of data in a useful and meaningful way. Semantic technologies facilitate representing data in a formal, structured, and interoperable way, and enable data to be reasoned over to infer potential relationships. In this workshop we seek to explore the ways in which semantic web technologies can be used to drive predictions in chemical design, including using Machine Learning and other AI techniques to exploit semantic links in knowledge graphs and linked datasets. There will be several keynote talks, an expert panel chaired by Professor Jeremy Frey, and a chance for breakout discussions. Lunch will be provided and the day will end with networking drinks.

Keynote Speakers

  • Dr Colin Bachelor - Colin Batchelor is a theoretical chemist by training, and now works at the Royal Society of Chemistry. He started as a technical editor before moving over to work on Project Prospect and ChemSpider before joining the Data Science team. He has published on natural language processing for chemistry, ontologies and cheminformatics.

  • Dr Age Chapman - Age is an Associate Professor of Computer Science at the University of Southampton, Co-Director of the ECS Centre for Health Technologies, and is part of the Web and Internet Science (WAIS) Research Group. Her research is in the area of database systems, focusing on using data appropriately and effectively. This involves solving problems that span the areas of databases, information discovery and retrieval, provenance and algorithmic accountability.

  • Dr Nicholas Gibbins - Nick is an Associate Professor in Computer Science at the University of Southampton and is part of the Web and Internet Science (WAIS) Research Group. His primary research interests are in the Semantic Web, Hypertext and Distributed Information Systems.

  • Professor Jonathan Goodman - Professor of Chemistry, Academic Dean; Director of Studies in Chemistry, University of Cambridge. Jonathan’s research focuses primarily on experimental and computational chemistry

Keynote Abstracts

  • Challenging Chemistry: Solving Molecular Problems - Professor Jonathan Goodman: The power of AI is changing the way that chemistry is done, but chemistry is far from being solved. What is holding us back? Creating a new molecule or a necessary, but unknown, transformation is a demanding problem. Successes and surprises in predicting how molecules should behave can be used to try to discover the limits of our knowledge and the best ways to solve molecular problems.

  • Semantics vs. Statistics in Chemistry – Dr Colin Bachelor: Since the late 1990s, natural language processing (NLP) has seen a massive shift from high-precision, low-recall systems based on small sets of hand-written rules, to methods based on the statistical analysis of large corpora. The field of chemoinformatics, likewise, is dominated by statistical and machine-learning approaches. More recently deep learning methods have had surprising success in aspects of natural language processing, image processing and board games. Conversely, pharmaceutical companies have been engaging more and more with Semantic Web technologies, which are largely built around the sorts of hand-written systems that NLP has moved away from this century. In this talk I cover how we have applied both sorts of systems at the Royal Society of Chemistry and their strengths and weaknesses.


Programme

The programme for the day is as follows:

  • 10:00-10:30: Coffee & Registration

  • 10:30-11:00: Welcome Introduction – Professor Jeremy Frey

  • 11:00-11:30: Keynote – Dr Age Chapman

  • 11:30-12:00: Keynote - Dr Nick Gibbins

  • 12:00-12:30: Challenging Chemistry: Solving Molecular Problems – Professor Jonathan Goodman

  • 12:30-13:30: Lunch

  • 13:30-14:00: Semantics vs. Statistics in Chemistry – Dr Colin Bachelor

  • 14:00-15:00: Breakout Discussions

  • 15:00-15:30: Coffee & Report Back

  • 15:30-16:00: Keynote - TBC

  • 16:00-17:00: Panel Discussions chaired by Professor Jeremy Frey

  • 17:00-18:00: Drinks Reception

Mailing List

To become part of the AI3SD Network+, join our mailing list by sending an email to: listserv@jiscmail.ac.uk
Subject: Subscribe
Message: SUBSCRIBE AI3SD Firstname Lastname
Or go to https://www.jiscmail.ac.uk/AI3SD

Network Social Media

Email - info@ai3sd.org
Twitter - @AISciNet
LinkedIn - https://www.linkedin.com/in/ai3sd
LinkedIn Interest Group - AI3 Science Network Interest Group

FAQs

1. Who should attend?
Anyone with an interest in Semantic Web Technologies (either in their own right or as a technology to be used in conjunction with Artificial Intelligence or Machine Learning), Scientific Discovery, Chemical Design, Knowledge learning for Scientific Discovery. We welcome members from academia, industry and government. We are always looking to grow our Network+ and bring in people with a wealth of experience in the many different subject areas that are needed so that we can form interdisciplinary partnerships and work together to further the field of Scientific Discovery.

2. What will I get out of it?
You will be able to network with likeminded people who have research interests that complement yours. You will hear a range of thought-provoking talks about different aspects of semantics and knowledge learning for chemical design, and have the opportunity to both discuss this subject area with other members of the workshop, and address questions and raise areas of discussion to our expert panel. Members of the Network Executive Group will also be in attendance so you will be able to find out more about our Network and the opportunities we have available including funding opportunities and the types of events we will be running (e.g. workshops, conferences and hackathons).

3. What are the aims of the workshop?
This workshop is aiming to help the Network+ to drive progress in this area and facilitate collaboration by introducing people to make new interdisciplinary teams, and to produce new grant applications. To achieve this we may commission literature reviews, papers, or small scale investigations to test out new ideas. We welcome ideas and suggestions about how to go forward in this area and how best to achieve our aims.

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Solent Conference Centre

Southampton

SO14 0YN

United Kingdom

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