Within the new phase of CompBioMed we have dedicated a new Work Package to the emerging topic of machine learning and artificial intelligence with a focus on high performance data analytics required for these approaches. This meeting will be an opportunity for certain Core and Associate Partners working on this topic to gather and discuss current progress and the possibilities and needs to advance this burgeoning field.
The agenda incorporates talks from those in the field and those looking to progress into the field, followed by a day of software development sessions to advance the work and to learn from one another.
Last update: March 26th 18:00
The meeting was conducted through a virtual conference and all talks and presentations were recorded. Most of the slides and videos are now available here and on YouTube.
| Day 1 – Monday 16th March 2020 | |||
| 12:00 – 13:30 | Registration | ||
| 13:30 – 13:35 | Introduction | ||
| 13:35 – 14:15 | The Interplay of Machine Learning and Molecular Dynamics
Slides | Video |
Keynote Talk: Ben Leimkuhler, University of Edinburgh | |
| 14:15 – 15:15 | Drug discovery & personalised medicine: searching chemical space + free energy calculations | Ola Engkvist, AstraZeneca | Artificial Intelligence in Drug Design, Progress and Bottlenecks |
| Tristan Bereau, MPG/UvA | Exploring chemical space with multiscale simulations | ||
| Austin Clyde (Argonne National Laboratory)
Slides | Video |
Duelling GPUs: Scanning Chemical Space with Coupled Generative Models and Property Models | ||
| 15:15 – 15:45 | Break | ||
| 15:45 – 17:25 | Drug discovery & personalised medicine
Combining ML and MD for controlled evolution of macromolecular dynamics</strong Organ level modelling: imaging + combination with simulation |
Gianni De Fabritiis, UPF
(Confidential) |
From functional to machine learning potentials in molecular simulations |
| Philippe Hupé, Institut Curie
Slides | Video |
Software development and optimisation of bioinformatics pipelines to analyse high-throughput sequencing data in oncology | ||
| Andrew Potterton, UCL | Using machine learning to understand the molecular properties that confer extended drug-target residence time | ||
| Shantenu Jha, Rutgers | DeepDrive: Deep-Learning Driven Adaptive Molecular Simulations | ||
| Vicente Grau, UOXF | Data Analytics and computer simulations for the study of cardiac disease | ||
| 17:30 – 18:00 | CompBioMed Task 3.2 meeting | ||
| Day 2 – Tuesday 17th March 2020 | |||
| 09:00 – 10:20 | Organ Level modelling: imaging & combinations with simulation
Multiscale modelling & surrogate models, VVUQ etc |
Ivan Benemerito, USFD | Use of machine learning and modelling to improve diagnosis and treatment of ischaemic stroke |
| Robbie Sinclair, UCL | Generating Graphene Oxide structures with ML for Mechanical and Biological applications | ||
| Maxime Vassaux, UCL | Integrating complexity in in silico models of biomaterials by means of concurrent multiscaling and automated data-base driven model reduction. | ||
| 10:05 – 10:35 | Break | ||
| 10:35 – 11:35 | HPC architectures en route to exascale
Middleware and Pilot Jobs |
Peter Zinterhof, LRZ
Confidential |
Big Data & AI in Medical Research and Life Science |
| Valeriu Codreanu, SURFsara
Slide | Video |
High Performance Machine Learning at SURFsara | ||
| Andre Merzky, Rutgers | RADICAL-Cybertools: Middleware Building Blocks for HPC & ML Workflows | ||
| 11:35 – 13:00 | Lunch | ||
| 13:00 – 14:20 | Data Management and Services
Training and Education |
James Wilson, UCL | UCL Institutional Infrastructure for FAIR Data |
| Stephan Hachinger, LRZ | Research Data Management at LRZ | ||
| Narges Zarrabi, SURFsara | Data Management in CompBioMed: Moving towards FAIR Data | ||
| Andrea Townsend-Nicholson, UCL | Developing a new community of practice by engaging clinicians and biomedical scientists with advanced computational methods | ||
| 14:20 – 14:50 | Break | ||
| 14:50 – 15:20 | Virtual Round Table discussion | ||
| 15:20 – 16:00 | WP3 meeting | ||
Register to attend here: https://www.eventbrite.co.uk/e/machine-learning-meets-modelling-and-simulation-methods-registration-90123589081