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WCLM Featured Participants

Yoshua Bengio

Yoshua Bengio, A.M.

Turing Award
Scientific Director of Mila and IVADO

Machine Learning to Assist in Chemical Discovery

Machine learning (ML) research has made impressive advances in recent years, and we are seeing the emergence of ML algorithms applied in chemistry, thanks to our increased ability to acquire larger quantities of data faster with new experimental high-throughput technologies. We will discuss the use of ML in helping chemists sift through that data and suggest novel experiments, for example to discover new drugs or new materials. Beyond supervised learning, ML can be used in a tight loop with simulators and/or high-throughput assays in order to actively search chemical space and discover structure in it in order to guess potentially useful and yet unexplored chemical configurations. Looking further, with expected progress in combining physical, chemical or biological knowledge and ML, multidisciplinary efforts could in the future yield the discovery of models that capture relevant causal structure and even yet unsuspected abstractions to explain the data.

Dr Yoshua Bengio is a Full Professor in the Department of Computer Science and Operations Research at Université de Montreal, as well as the Founder and Scientific Director of Mila and the Scientific Director of IVADO. Considered one of the world’s leaders in artificial intelligence and deep learning, he is the recipient of the 2018 A.M. Turing Award with Geoff Hinton and Yann LeCun, known as the Nobel prize of computing. He is a Fellow of both the Royal Society of London and Canada, an Officer of the Order of Canada, and a Canada CIFAR AI Chair.

Andreas Bender

Director for Digital Life Sciences at Nuvisan in Berlin

Artificial Intelligence in Chemistry – Where do we stand now, and what else do we need in the future, when it comes to data, tools, and processes?
Dr Andreas Bender is a Director for Digital Life Sciences at Nuvisan in Berlin, as well as a Reader for Molecular Informatics with the Centre for Molecular Science Informatics at the Department of Chemistry of the University of Cambridge. In his work, Andreas is involved with the integration and analysis of chemical and biological data from different sources, such as structural and bioactivity data, gene expression readouts, cellular imaging data, pathway information, etc. for the purposes of mode-of-action analysis, drug repurposing, combination therapy, and computational drug safety prediction. He received his PhD from the University of Cambridge and worked in the Lead Discovery Informatics group at Novartis in Cambridge/MA, the Leiden/Amsterdam Centre for Drug Research at Leiden University, as well as AstraZeneca in Cambridge/UK before his current post.
Nathan Brown

Nathan Brown


Title: Development of products and services using AI in the Future

In the in silico chemistry of small molecules for drug discovery, there are essentially two components: generating new molecular structures; and scoring said structures against a molecular profile of interest. Here, we report on the current state of the art in molecular structure generation and scoring in silico.

Dr Nathan Brown is recognised as a global thoughtleader in Chemoinformatics and the inventor of the first multiobjective de novo molecular design system. Nath joined BenevolentAI in 2017 from The Institute of Cancer Research, London, where he founded and led the In Silico Medicinal Chemistry team for over ten years, with significant scientific impact on drugs in active clinical trials, and the development of new algorithms for drug discovery. Nathan has published over 50 papers and four books, including Artificial Intelligence in Drug Discovery; is a Fellow of The Royal Society of Chemistry; and the 2017 recipient of the Corwin Hansch Award.
Lucy Colwell

Lucy Colwell

Faculty Member in Chemistry at the University of Cambridge

Insight through Analysis and Modeling in Chemical Research of the Future

Prediction of protein structure and function directly from sequence are central challenges that will unlock the ability to discover and design new proteins with specific required functionality. This talk will discuss recent breakthroughs leveraging tools from Machine Learning and AI to build models that make highly accurate predictions of both protein structure and function. Example applications in drug discovery will be highlighted.

Dr Lucy Colwell is a faculty member in chemistry at the University of Cambridge. Her primary interests are in the application of machine learning approaches to better understand the relationship between the sequence and function of biological macromolecules. With collaborators Lucy showed that graphical models built from aligned protein sequences can be used to predict protein tertiary structure and functional attributes. Before moving to Cambridge Lucy received her PhD from Harvard University and was a member at the Institute for Advanced Study in Princeton, NJ. In 2018 Lucy was appointed a Simons Investigator in Mathematical Modeling of Living Systems.
Tom Fleming

Tom Fleming

Co-Founder & COO, Arctoris

Dr Tom Fleming is a Royal Academy of Engineering SME Leader, and was a cancer researcher and Fellow of the Royal Commission of 1851 at the University of Oxford. A chemist by background, he worked both at leading CROs and pharmaceutical corporations. Tom has rich and unique insights into drug discovery, and leads Arctoris’ growing operations.
Bonnie Lawlor

Bonnie Lawlor


Bonnie Lawlor is retired from the scientific publishing industry where her prior positions include Executive Vice President, Database Publishing at the Institute for Scientific Information (now Clarivate), Senior Vice President and General Manager of ProQuest’s Library Division, and as Executive Director of the National Federation of Advanced Information Services (NFAIS). Bonnie is active in IUPAC serving as the Chair of the Subcommittee on Publications (part of the Committee on Publications and Cheminformatics Data Standards (CPCDS), as well as a member of the Chemistry International Editorial Board and several Task Forces. She is a Councilor for the ACS Division of Chemical Information and a member of the ACS Committee on Budget and Finance. She is also an ACS Fellow. Bonnie earned a B.S. in Chemistry from Chestnut Hill College (Philadelphia), an M.S. in chemistry from St. Joseph’s University (Philadelphia), and an MBA from the Wharton School, (University of Pennsylvania).

Bruce Lennox

Tomlinson Professor of Chemistry, McGill University

Dr R.B. Lennox  is a Fellow of the Royal Society of Canada, Royal Society of Chemistry (UK), and the Chemical Institute of Canada. He has served as President of the Canadian Society for Chemistry and as Chair of the Chemical Institute of Canada.

Lennox has had a career—long interest in teaching and learning innovations in Organic Chemistry, Advanced Materials, and Nanoscience. His research focuses on the design and synthesis of nanomaterials, with applications in biophysical devices, ‘smart’ nanocomposites, and biosensors. He has also championed Green Chemistry and sustainability sciences both at McGill and across Canada.

Lennox serves as McGill’s Dean of Science and at the university level, he has served as Department Chair, lead of the 2012 Transformative Research and Innovation Task Force, and co-chair of the 2018 Principal’s Task Force on Respect and Inclusion in Campus Life. He currently serves as the Academic Lead of McGill’s New Vic Project- a $700M Sustainability and Public Policy Complex.

Javier Garcia Martinez

Javier García-Martínez

Vice-president of IUPAC and
Chemistry Professor
University of Alicante, Spain

Dr Javier García-Martínez is a Professor of Inorganic Chemistry and Director of the Molecular Nanotechnology Laboratory of the University of Alicante, Spain, where he leads an international team working on the synthesis and application of nanostructured materials for the production of chemicals and energy. Founder of the technology-based company Rive Technology, which markets the catalysts Javier developed at the Massachusetts Institute of Technology (MIT). Since 2012, the catalysts that Rive Technology sells are used in several industries, significantly increasing production and the energy efficiency of the process. In 2019, W. R. GRACE acquired Rive Technology. Javier is president-elect (president for the biennium 2022-2023) of the International Union of Pure and Applied Chemistry, IUPAC. Previously, he served as member of the Executive Committee and at its Bureau.
Christopher Kemper Ober

Christopher K. Ober

Professor of Materials Engineering, Cornell University; Elected member, IUPAC Executive Committee

Dr Christopher K. Ober received his B.Sc. in Honours Chemistry (Co-op) from the University of Waterloo, Ontario, Canada in 1978 and his M.S. and Ph.D. in Polymer Science & Engineering from the University of Massachusetts (Amherst) in 1982. From 1982 until 1986 he was a senior member of the research staff at the Xerox Research Centre of Canada. Ober joined Cornell University in 1986 and is presently Director of the Cornell Nanoscale Facility where he is engaged in a project to apply AI to the better production of fabricated nanostructures.
Wendy Poulsen

Wendy Poulsen

Head of Field Solutions Technologies
Bayer Corporation

The new AI: how it’s evolving and accelerating the development of AIs into high performing, sustainable, tailored solutions for farmers

In the life sciences industry, we are undergoing a revolution.  One where artificial intelligence, automation and digitalization are accelerating the pace of innovation and growing the potential for higher research and development productivity and creating more sustainable solutions for farmers, consumers and our planet. 

This revolution creates an opportunity for science and innovation companies such as Bayer to grow our business and increase our positive impact on the world around us.  This talk will highlight how artificial intelligence, automation and digitalization are being used to innovate the development of crop protection products as well as how it’s evolving “the product” towards the highest performing, sustainable, tailored solutions for farmers.

Dr Wendy Poulsen is an advocate & leader in driving technical innovation & strategy in data, software, engineering, sensors, automation & robotics.   As the head of Field Solutions Technologies, Wendy & her team focus on automating the collection of data from on-farm equipment, including unmanned aerial systems (UAS) & in-field sensors (IoT), utilizing the latest analytical and machine learning techniques to develop science-driven insights & recommendations and the development of precision application technology to ensure precise and sustainable use of crop protection products. In her 23 years with Monsanto/Bayer, she has led teams in IT, science & engineering in the development of solutions for farmers around the world. Wendy received her Bachelor of Science in Computer Science from the University of Missouri (USA) & Masters, Business Administration from the University of Kansas (USA).
Christoph Steinbeck

Christoph Steinbeck

Professor for Analytical Chemistry, Cheminformatics and Chemometrics, Friedrich-Schiller-University

Informatics, Datasets and Curation of the Future

Recent developments in deep learning have been mind-boggling. Wherever such deep neural networks have reached super-human abilities in a certain task, however, the secret ingredient, apart from of course amazing algorithmic improvements, was an almost infinite supply of training data. For the application of deep learning in chemistry, this prerequisite for success is often not given because of certain historic development and cultural norms in our field. Luckily, international developments in research data management bear the potential to change this situation even for notoriously difficult cases such as chemistry. This talk will outline the connection between successful deep learning and the datasets used for training, current developments in RDM and how this might change the availability of data for deep learning in chemistry.

Dr Christoph Steinbeck is Professor for Analytical Chemistry, Cheminformatics and Chemometrics at the Friedrich-Schiller-University in Jena, Germany. He is leading the development of the German National Research Data Infrastructure for Chemistry (NFDI4Chem). The Steinbeck group’s research is dedicated to computational natural products research, metabolomics, and algorithm development in cheminformatics. They further help developing a number of the leading open source software packages in Chemo- and Bioinformatics. Over the course of his career, Christoph Steinbeck was founding editor-in-chief of the Journal of Cheminformatics, a director of the Metabolomics Society, chairman of the Computers-Information-Chemistry (CIC) division of the German Chemical Society, and established the German Conference on Cheminformatics. Christoph is a lifetime member of the World Association of Theoretically Oriented Chemists (WATOC), the German Chemical Society, the American Chemical Society, as well as of various editorial boards and committees.
Antony Williams

Antony J. Williams

Cheminformatician at the United States Environmental Protection Agency

Dr. Antony J. Williams joined the Center for Computational Toxicology and Exposure in the Office of Research and Development at the US EPA in May 2015. He is a cheminformatician focused on the delivery of the center’s data to the scientific community via the CompTox Chemicals Dashboard ( His interests include the aggregation and curation of chemical data, development of models to support physicochemical property prediction and development of software approaches to support non-targeted analysis.  He has over two decades of experience in cheminformatics and chemical information management with a focus on internet-based projects to deliver free-access community-based chemistry websites. He was one of the co-founders of ChemSpider, one of the worlds most popular chemistry websites that he started as a hobby project and is now hosted by the Royal Society of Chemistry and has tens of thousands of users every day.