Session chair: Prof Megan O'Mara, A/Prof Fatemeh Vafaee and Prof Debra Bernhardt

Thursday 15 June

Day 2

3:00 - 3:15

Jordi Blasco (HPCNow!)

Dr Elisabeth Ortega (HPCNow!)

When portability and reproducibility also meet performance

Presentation Slides

3:15 - 3:30

Dr Timothy Duignan (Griffith University)

Molecular Simulation with Artificial Intelligence: Demonstrating the Potential of Neural Network Potentials for Electrolyte Solutions

Presentation Slides

3:30 - 3:45

Dr Alicia Schuitemaker (The University of Sydney)

A/Prof Asaph Widmer-Cooper (The University of Sydney)

Atomistic simulations of the conversion of lead iodide to methylammonium lead iodide

3:45 - 4:00

Dr Giuseppe Barca (The Australian National University)

Enabling exascale quantum chemistry

4:00 - 4:15

Tong Xie (UNSW)

Yuwei Wan (City University of Hong Kong)

Dr Shaozhou Wang (GreenDynamics Pty. Ltd)

Prof Kit Chunyu (UNSW)

Dr Clara Grazian (The University of Sydney)

Prof Bram Hoex (UNSW)

Unsupervised material exploration: harnessing large language models for ground-breaking discoveries

Presentation Slides

4:15 - 4:30

A/Prof David Huang (The University of Adelaide)

Huong Nguyen (The University of Adelaide)

Marltan Wilson (The University of Adelaide)

Systematic molecular coarse-graining for dynamical simulations using anisotropic particles

4:30 - 4:45

Dr Steven Manos (Australian BioCommons)

Dr Rhys Francis (Australian BioCommons)

Dr Ziad Al Bkhetan (Australian BioCommons)

Dr Ove Johan Ragnar Gustafsson (Australian BioCommons)

Uwe Winter (Melbourne Bioinformatics)

Prof Andrew Lonie (Melbourne Bioinformatics)

Challenges, opportunities and strategies for building national computational platforms for bioinformatics

Presentation Slides

4:45 - 5:00


Friday 16 June

Day 3

9:00 - 9:15

Prof Feng Wang (Swinburne University of Technology)

Dr Vladislav Vasilyev (The Australian National University)

High performance PDI based dyes in solar cell applications using the Turing machine model

9:15 - 9:30

Dr Kasimir Gregory (The Australian National University)

Nonaqueous electrolytes in two-dimensions

9:30 - 9:45

John Tanner (The Australian National University)

Prof Ben Corry (The Australian National University)

How the world lost one of its most effective anti-malarials to a multi-drug resistance protein: a molecular post-mortem

9:45 - 10:00

Prof Nikhil Medhekar (Monash University)

Bernard Field (Monash University)

A/Prof Agustin Schiffrin (Monash University)

Correlation-induced magnetism in substrate-supported 2D metal-organic frameworks

10:00 - 10:15

Prof Debra Bernhardt (The University of Queensland)

Determining the ionic conductivity of electrolytes

10:15 - 10:30

A/Prof Min Hong (University of Southern Queensland)

Develop high-performance thermoelectric materials based on calculations

10:30 - 10:45

Abhishek Vijayan (UNSW)

Dr Shadma Fatima (UNSW)

Prof Arcot Sowmya (UNSW)

A/Prof Fatemeh Vafaee (UNSW)

Blood-based transcriptomic signature panel identification for cancer diagnosis: benchmarking of feature extraction methods

10:45 - 11:00

A/Prof Yun Wang (Griffith University)

High-performance computing for electrocatalysts design

11:00 - 11:30

Morning tea break

11:30 - 11:45

Dr Ravichandar Babarao (RMIT University)

Ibrahim Orhan (RMIT University)

Accelerating the Discovery of Novel Materials for a Sustainable Society: Integrating High Throughput Screening and Machine Learning

11:45 - 12:00

Prof Megan O’Mara (The University of Queensland)

Dr Heather Aitken (The University of Queensland)

Ada Quinn (The University of Queensland)

Towards exascale simulations for precision medicine

12:00 - 12:15

Jinxing Gu (Monash University)

Dr Sasha Yang (Monash University)

Prof Jefferson Zhe Liu (The University of Melbourne)

Prof Lian Zhang (Monash University)

Atomistic insights into the morphological evolution of aluminum-alloyed hematite

12:15 - 12:30

Dr Joseph Guhlin (University of Otago)

Phoebe Keddell (University of Otago)

Prof Peter Dearden (University of Otago)

The Hymenopteran Unified Gene Set: Reannotating 284 genomes
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