James Grant

Zelong Liu, Alexander Zhou, Arnold Yang et al.

Deep learning in medical imaging often requires large-scale, high-quality data or initiation with suitably pre-trained weights. However, medical datasets are limited by data availability, domain-specific knowledge, and privacy concerns, and the creation of large and diverse radiologic databases like RadImageNet is highly resource-intensive. To address these limitations, we introduce RadImageGAN, the first multi-modal radiologic data generator, which was developed by training StyleGAN-XL on the real RadImageNet dataset of 102,774 patients. RadImageGAN can generate high-resolution synthetic medical imaging datasets across 12 anatomical regions and 130 pathological classes in 3 modalities. Furthermore, we demonstrate that RadImageGAN generators can be utilized with BigDatasetGAN to generate multi-class pixel-wise annotated paired synthetic images and masks for diverse downstream segmentation tasks with minimal manual annotation. We showed that using synthetic auto-labeled data from RadImageGAN can significantly improve performance on four diverse downstream segmentation datasets by augmenting real training data and/or developing pre-trained weights for fine-tuning. This shows that RadImageGAN combined with BigDatasetGAN can improve model performance and address data scarcity while reducing the resources needed for annotations for segmentation tasks.

William R. Saunders, James Grant, Eike H. Müller

Molecular Dynamics (MD) codes predict the fundamental properties of matter by following the trajectories of a collection of interacting model particles. To exploit diverse modern manycore hardware, efficient codes must use all available parallelism. At the same time they need to be portable and easily extendible by the domain specialist (physicist/chemist) without detailed knowledge of this hardware. To address this challenge, we recently described a new Domain Specific Language (DSL) for the development of performance portable MD codes based on a "Separation of Concerns": a Python framework automatically generates efficient parallel code for a range of target architectures. Electrostatic interactions between charged particles are important in many physical systems and often dominate the runtime. Here we discuss the inclusion of long-range interaction algorithms in our code generation framework. These algorithms require global communications and careful consideration has to be given to any impact on parallel scalability. We implemented an Ewald summation algorithm for electrostatic forces, present scaling comparisons for different system sizes and compare to the performance of existing codes. We also report on further performance optimisations delivered with OpenMP shared memory parallelism.

William R. Saunders, James Grant, Eike H. Müller

Developers of Molecular Dynamics (MD) codes face significant challenges when adapting existing simulation packages to new hardware. In a continuously diversifying hardware landscape it becomes increasingly difficult for scientists to be experts both in their own domain (physics/chemistry/biology) and specialists in the low level parallelisation and optimisation of their codes. To address this challenge, we describe a "Separation of Concerns" approach for the development of parallel and optimised MD codes: the science specialist writes code at a high abstraction level in a domain specific language (DSL), which is then translated into efficient computer code by a scientific programmer. In a related context, an abstraction for the solution of partial differential equations with grid based methods has recently been implemented in the (Py)OP2 library. Inspired by this approach, we develop a Python code generation system for molecular dynamics simulations on different parallel architectures, including massively parallel distributed memory systems and GPUs. We demonstrate the efficiency of the auto-generated code by studying its performance and scalability on different hardware and compare it to other state-of-the-art simulation packages. With growing data volumes the extraction of physically meaningful information from the simulation becomes increasingly challenging and requires equally efficient implementations. A particular advantage of our approach is the easy expression of such analysis algorithms. We consider two popular methods for deducing the crystalline structure of a material from the local environment of each atom, show how they can be expressed in our abstraction and implement them in the code generation framework.