WCLM Featured Participants
Yoshua Bengio, A.M.
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.
Director for Digital Life Sciences at Nuvisan in Berlin
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.
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.
Co-Founder & COO, Arctoris
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.
Vice-president of IUPAC and
University of Alicante, Spain
Christopher K. Ober
Professor of Materials Engineering, Cornell University; Elected member, IUPAC Executive Committee
Head of Field Solutions Technologies
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.
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.
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 (https://comptox.epa.gov/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.