After the success of our Summer Seminar Series, we decided to run a Winter Seminar Series starting in November 2020 and running into April 2021. The Series took place on Wednesday afternoons between 14:00 and 16:45, and each session had a running theme with 2 or 3 talks.

Below is the timetable for the series, with links to individual Event. A majority of these seminars were recorded and are available on the AI3SD YouTube Channel.

18 November 2020Topology & Applications in Chemistry

SpeakerTalkVideo LinkDOI Link
Topology: From shapes to numbers
Professor Jacek Brodzki (University of Southampton)
Video LinkDOI Link
New theoretical and data-driven approaches to the study of molecular conformational spaces and energy landscapes
Dr Ingrid Membrillo Solis (University of Southampton)
Video LinkDOI Link
The Shape of Data in Chemistry – Insights Gleaned from Complex Solutions and Their Interfaces
Professor Aurora Clark (Washington State University)
Video LinkDOI Link

2 December 2020 – Robots, AI & NLP in Drug Discovery

SpeakerTalkVideo LinkDOI Link
Natural Language Processing in AI-driven Drug Discovery: What it is, why it matters and how (not) to do it 
Dr Sia Togia (Benevolent AI)
Not availableNot available
New Trends in Drug Discovery
Dr Martin-Immanuel Bittner (Arctoris)
Video LinkDOI Link
An Open Competition of People and Machines to Develop Predictive Models for Antimalarial Drug Discovery
Professor Matthew Todd (University College London)
Video LinkDOI Link

16 December 2020 – Enhancing Experiments through Machine Learning

SpeakerTalkVideo LinkDOI Link
Interpretable machine learning for materials design and characterization
Dr Keith Butler (STFC)
Video LinkDOI Link
When charge transport data are a worm – a transfer learning approach for unsupervised data classification
Professor Tim Albrecht (University of Birmingham)
Video LinkDOI Link
Prediction in organometallic catalysis – a challenge for computational chemistry
Dr Natalie Fey (University of Bristol)
Video LinkDOI Link

20 January 2021 – ML 4 Scientific Discovery

SpeakerTalkVideo LinkDOI Link
Data-driven materials discovery for functional applications
Professor Jacqui Cole (University of Cambridge)
Video LinkDOI Link
Outlier detection in Scientific Discovery
Dr Jo Grundy (University of Southampton)
Video LinkDOI Link

3 February 2021 – Graphs, Networks & Molecules

SpeakerTalkVideo LinkDOI Link
Machine learning for electronically excited states of molecules
Dr Julia Westermayr (University of Warwick)
Video LinkDOI Link
Machines Learning Chemistry
Professor Jonathan Hirst (University of Nottingham)
Video LinkDOI Link
Preserving Structural Motifs in Machine-Learning Approaches to Modeling Water Clusters
Dr Jenna A. Bilbrey (Pacific Northwest National Laboratories)
Video LinkDOI Link

10 February 2021 – Semantic Web Technologies in Chemistry

SpeakerTalkVideo LinkDOI Link
Semantic Web in Scientific Research – Possibilities & Practices
Dr Samantha Kanza (University of Southampton)
Video LinkDOI Link
Ontologies, Natural Language, Annotation and Chemistry 
Dr Colin Batchelor (Royal Society of Chemistry)
Video LinkDOI Link
H2020 Project Onto Trans
Dr Alexandra Simperler (Goldbeck Consulting)
Video LinkDOI Link

24 February 2021 – Materials Machine Learning (MML)

SpeakerTalkVideo LinkDOI Link
Deep Learning Enhanced Quantum Chemistry: Pushing the limits of Materials Discovery
Dr Reinhard Maurer (University of Warwick)
Video LinkDOI Link
Accelerating structure prediction models for materials discovery
Professor Graeme Day (University of Southampton)
Video LinkDOI Link
High-Throughput Approaches for the Discovery of Supramolecular Organic Materials: Fusing Computational Screening with Automated Synthesis’?
Dr Becky Greenaway (Imperial College London)
Not availableNot available

17 March 2021 – Property Prediction

SpeakerTalkVideo LinkDOI Link
Generating a Machine-Learned Equation of State for Fluid Properties
Professor Erich MĂĽller (Imperial College London)
Video LinkDOI Link
Machine Learning with Causality: Solubility Prediction in Organic Solvents and Water
Dr Bao Nguyen (University of Leeds)
Video LinkDOI Link

14 April 2021 – AI 4 Proteins

SpeakerTalkVideo LinkDOI Link
Machine learning for biological sequence design
Dr Lucy Colwell (University of Cambridge)
Video LinkDOI Link
Machine learning applications for macro-molecular X-ray crystallography at Diamond
Dr Melanie Vollmar (Diamond)
Video LinkDOI Link

21 April 2021 – Targets

SpeakersTalkVideo LinkDOI Link

Using convolutional neural networks to enable neoantigen load as a biomarker of cancer immunotherapy
Dr Felicia Ng (AstraZeneca)
Not availableNot available
Can Lattice Theory Help Find a Cure for Paralysis?
Dr Nicola Richmond (GlaxoSmithKline)
Not availableNot available