Harshil Patel

Kunal Pai, Harshil Patel, Erin Le et al.

Reproducibility in simulation-based computer architecture research requires coordinating artifacts like disk images, kernels, and benchmarks, but existing workflows are inconsistent. We improve gem5, an open-source simulator with over 1600 forks, and gem5 Resources, a centralized repository of over 2000 pre-packaged artifacts, to address these issues. While gem5 Resources enables artifact sharing, researchers still face challenges. Creating custom disk images is complex and time-consuming, with no standardized process across ISAs, making it difficult to extend and share images. gem5 provides limited guest-host communication features through a set of predefined exit events that restrict researchers' ability to dynamically control and monitor simulations. Lastly, running simulations with multiple workloads requires researchers to write custom external scripts to coordinate multiple gem5 simulations which creates error-prone and hard-to-reproduce workflows. To overcome this, we introduce several features in gem5 and gem5 Resources. We standardize disk-image creation across x86, ARM, and RISC-V using Packer, and provide validated base images with pre-annotated benchmark suites (NPB, GAPBS). We provide 12 new disk images, 6 new kernels, and over 200 workloads across three ISAs. We refactor the exit event system to a class-based model and introduce hypercalls for enhanced guest-host communication that allows researchers to define custom behavior for their exit events. We also provide a utility to remotely monitor simulations and the gem5-bridge driver for user-space m5 operations. Additionally, we implemented Suites and MultiSim to enable parallel full-system simulations from gem5 configuration scripts, eliminating the need for external scripting. These features reduce setup complexity and provide extensible, validated resources that improve reproducibility and standardization.

Harshil Patel, Aniruddha Panda, Tymofii Nikolaienko et al.

Microkinetics allows detailed modelling of chemical transformations occurring in many industrially relevant reactions. Traditional way of solving the microkinetics model for Fischer-Tropsch synthesis (FTS) becomes inefficient when it comes to more advanced real-time applications. In this work, we address these challenges by using physics-informed neural networks(PINNs) for modelling FTS microkinetics. We propose a computationally efficient and accurate method, enabling the ultra-fast solution of the existing microkinetics models in realistic process conditions. The proposed PINN model computes the fraction of vacant catalytic sites, a key quantity in FTS microkinetics, with median relative error (MRE) of 0.03%, and the FTS product formation rates with MRE of 0.1%. Compared to conventional equation solvers, the model achieves up to 1E+06 times speed-up when running on GPUs, thus being fast enough for multi-scale and multi-physics reactor modelling and enabling its applications in real-time process control and optimization.

Shuvayan Brahmachary, Subodh M. Joshi, Aniruddha Panda et al.

Large Language Models (LLMs) have demonstrated remarkable reasoning abilities, prompting interest in their application as black-box optimizers. This paper asserts that LLMs possess the capability for zero-shot optimization across diverse scenarios, including multi-objective and high-dimensional problems. We introduce a novel population-based method for numerical optimization using LLMs called Language-Model-Based Evolutionary Optimizer (LEO). Our hypothesis is supported through numerical examples, spanning benchmark and industrial engineering problems such as supersonic nozzle shape optimization, heat transfer, and windfarm layout optimization. We compare our method to several gradient-based and gradient-free optimization approaches. While LLMs yield comparable results to state-of-the-art methods, their imaginative nature and propensity to hallucinate demand careful handling. We provide practical guidelines for obtaining reliable answers from LLMs and discuss method limitations and potential research directions.

Tymofii Nikolaienko, Harshil Patel, Aniruddha Panda et al.

Physics-Informed Neural Networks (PINNs) have emerged as an influential technology, merging the swift and automated capabilities of machine learning with the precision and dependability of simulations grounded in theoretical physics. PINNs are often employed to solve algebraic or differential equations to replace some or even all steps of multi-stage computational workflows, leading to their significant speed-up. However, wide adoption of PINNs is still hindered by reliability issues, particularly at extreme ends of the input parameter ranges. In this study, we demonstrate this in the context of a system of coupled non-linear differential reaction-diffusion and heat transfer equations related to Fischer-Tropsch synthesis, which are solved by a finite-difference method with a PINN used in evaluating their source terms. It is shown that the testing strategies traditionally used to assess the accuracy of neural networks as function approximators can overlook the peculiarities which ultimately cause instabilities of the finite-difference solver. We propose a domain knowledge-based modifications to the PINN architecture ensuring its correct asymptotic behavior. When combined with an improved numerical scheme employed as an initial guess generator, the proposed modifications are shown to recover the overall stability of the simulations, while preserving the speed-up brought by PINN as the workflow component. We discuss the possible applications of the proposed hybrid transport equation solver in context of chemical reactors simulations.