Y. Koide

Chen Zhou, Marlen Neubert, Yuri Koide et al.

Constructing datasets representative of the target domain is essential for training effective machine learning models. Active learning (AL) is a promising method that iteratively extends training data to enhance model performance while minimizing data acquisition costs. However, current AL workflows often require human intervention and lack parallelism, leading to inefficiencies and underutilization of modern computational resources. In this work, we introduce PAL, an automated, modular, and parallel active learning library that integrates AL tasks and manages their execution and communication on shared- and distributed-memory systems using the Message Passing Interface (MPI). PAL provides users with the flexibility to design and customize all components of their active learning scenarios, including machine learning models with uncertainty estimation, oracles for ground truth labeling, and strategies for exploring the target space. We demonstrate that PAL significantly reduces computational overhead and improves scalability, achieving substantial speed-ups through asynchronous parallelization on CPU and GPU hardware. Applications of PAL to several real-world scenarios - including ground-state reactions in biomolecular systems, excited-state dynamics of molecules, simulations of inorganic clusters, and thermo-fluid dynamics - illustrate its effectiveness in accelerating the development of machine learning models. Our results show that PAL enables efficient utilization of high-performance computing resources in active learning workflows, fostering advancements in scientific research and engineering applications.

Yuri Koide, Arjun J. Kaithakkal, Matthias Schniewind et al.

Numerical simulation of fluids plays an essential role in modeling many physical phenomena, which enables technological advancements, contributes to sustainable practices, and expands our understanding of various natural and engineered systems. The calculation of heat transfer in fluid flow in simple flat channels is a relatively easy task for various simulation methods. However, once the channel geometry becomes more complex, numerical simulations become a bottleneck in optimizing wall geometries. We present a combination of accurate numerical simulations of arbitrary, flat, and non-flat channels and machine learning models predicting drag coefficient and Stanton number. We show that convolutional neural networks (CNN) can accurately predict the target properties at a fraction of the time of numerical simulations. We use the CNN models in a virtual high-throughput screening approach to explore a large number of possible, randomly generated wall architectures. Data Augmentation was applied to existing geometries data to add generated new training data which have the same number of parameters of heat transfer to improve the model's generalization. The general approach is not only applicable to simple flow setups as presented here but can be extended to more complex tasks, such as multiphase or even reactive unit operations in chemical engineering.