Soumalya Sarkar

Mohamed Aziz Bhouri, Michael Joly, Robert Yu et al.

Several fundamental problems in science and engineering consist of global optimization tasks involving unknown high-dimensional (black-box) functions that map a set of controllable variables to the outcomes of an expensive experiment. Bayesian Optimization (BO) techniques are known to be effective in tackling global optimization problems using a relatively small number objective function evaluations, but their performance suffers when dealing with high-dimensional outputs. To overcome the major challenge of dimensionality, here we propose a deep learning framework for BO and sequential decision making based on bootstrapped ensembles of neural architectures with randomized priors. Using appropriate architecture choices, we show that the proposed framework can approximate functional relationships between design variables and quantities of interest, even in cases where the latter take values in high-dimensional vector spaces or even infinite-dimensional function spaces. In the context of BO, we augmented the proposed probabilistic surrogates with re-parameterized Monte Carlo approximations of multiple-point (parallel) acquisition functions, as well as methodological extensions for accommodating black-box constraints and multi-fidelity information sources. We test the proposed framework against state-of-the-art methods for BO and demonstrate superior performance across several challenging tasks with high-dimensional outputs, including a constrained multi-fidelity optimization task involving shape optimization of rotor blades in turbo-machinery.

Shrenik Zinage, Sudeepta Mondal, Soumalya Sarkar

The need for scalable and expressive models in machine learning is paramount, particularly in applications requiring both structural depth and flexibility. Traditional deep learning methods, such as multilayer perceptrons (MLP), offer depth but lack ability to integrate structural characteristics of deep learning architectures with non-parametric flexibility of kernel methods. To address this, deep kernel learning (DKL) was introduced, where inputs to a base kernel are transformed using a deep learning architecture. These kernels can replace standard kernels, allowing both expressive power and scalability. The advent of Kolmogorov-Arnold Networks (KAN) has generated considerable attention and discussion among researchers in scientific domain. In this paper, we introduce a scalable deep kernel using KAN (DKL-KAN) as an effective alternative to DKL using MLP (DKL-MLP). Our approach involves simultaneously optimizing these kernel attributes using marginal likelihood within a Gaussian process framework. We analyze two variants of DKL-KAN for a fair comparison with DKL-MLP: one with same number of neurons and layers as DKL-MLP, and another with approximately same number of trainable parameters. To handle large datasets, we use kernel interpolation for scalable structured Gaussian processes (KISS-GP) for low-dimensional inputs and KISS-GP with product kernels for high-dimensional inputs. The efficacy of DKL-KAN is evaluated in terms of computational training time and test prediction accuracy across a wide range of applications. Additionally, the effectiveness of DKL-KAN is also examined in modeling discontinuities and accurately estimating prediction uncertainty. The results indicate that DKL-KAN outperforms DKL-MLP on datasets with a low number of observations. Conversely, DKL-MLP exhibits better scalability and higher test prediction accuracy on datasets with large number of observations.

Sudeepta Mondal, Soumalya Sarkar

Most practical engineering design problems involve nonlinear spatio-temporal dynamical systems. Multi-physics simulations are often performed to capture the fine spatio-temporal scales which govern the evolution of these systems. However, these simulations are often high-fidelity in nature, and can be computationally very expensive. Hence, generating data from these expensive simulations becomes a bottleneck in an end-to-end engineering design process. Spatio-temporal surrogate modeling of these dynamical systems has been a popular data-driven solution to tackle this computational bottleneck. This is because accurate machine learning models emulating the dynamical systems can be orders of magnitude faster than the actual simulations. However, one key limitation of purely data-driven approaches is their lack of generalizability to inputs outside the training distribution. In this paper, we propose a physics-informed spatio-temporal surrogate modeling (PISTM) framework constrained by the physics of the underlying dynamical system. The framework leverages state-of-the-art advancements in the field of Koopman autoencoders to learn the underlying spatio-temporal dynamics in a non-intrusive manner, coupled with a spatio-temporal surrogate model which predicts the behavior of the Koopman operator in a specified time window for unknown operating conditions. We evaluate our framework on a prototypical fluid flow problem of interest: two-dimensional incompressible flow around a cylinder.

Saptarshi Sengupta, Connor Heaton, Suhan Cui et al.

In Natural Language Processing (NLP), Machine Reading Comprehension (MRC) is the task of answering a question based on a given context. To handle questions in the medical domain, modern language models such as BioBERT, SciBERT and even ChatGPT are trained on vast amounts of in-domain medical corpora. However, in-domain pre-training is expensive in terms of time and resources. In this paper, we propose a resource-efficient approach for injecting domain knowledge into a model without relying on such domain-specific pre-training. Knowledge graphs are powerful resources for accessing medical information. Building on existing work, we introduce a method using Multi-Layer Perceptrons (MLPs) for aligning and integrating embeddings extracted from medical knowledge graphs with the embedding spaces of pre-trained language models (LMs). The aligned embeddings are fused with open-domain LMs BERT and RoBERTa that are fine-tuned for two MRC tasks, span detection (COVID-QA) and multiple-choice questions (PubMedQA). We compare our method to prior techniques that rely on a vocabulary overlap for embedding alignment and show how our method circumvents this requirement to deliver better performance. On both datasets, our method allows BERT/RoBERTa to either perform on par (occasionally exceeding) with stronger domain-specific models or show improvements in general over prior techniques. With the proposed approach, we signal an alternative method to in-domain pre-training to achieve domain proficiency. Our code is available here.

Haozheng Luo, Zhuolin Jiang, Md Zahid Hasan et al.

We propose FROST, an attention-aware method for efficient reasoning. Unlike traditional approaches, FROST leverages attention weights to prune uncritical reasoning paths, yielding shorter and more reliable reasoning trajectories. Methodologically, we introduce the concept of reasoning outliers and design an attention-based mechanism to remove them. Theoretically, FROST preserves and enhances the model's reasoning capacity while eliminating outliers at the sentence level. Empirically, we validate FROST on four benchmarks using two strong reasoning models (Phi-4-Reasoning and GPT-OSS-20B), outperforming state-of-the-art methods such as TALE and ThinkLess. Notably, FROST achieves an average 69.68% reduction in token usage and a 26.70% improvement in accuracy over the base model. Furthermore, in evaluations of attention outlier metrics, FROST reduces the maximum infinity norm by 15.97% and the average kurtosis by 91.09% compared to the base model. Code is available at https://github.com/robinzixuan/FROST

Brett Israelsen, Soumalya Sarkar

Large Language Models have seen rapid progress in capability in recent years; this progress has been accelerating and their capabilities, measured by various benchmarks, are beginning to approach those of humans. There is a strong demand to use such models in a wide variety of applications but, due to unresolved vulnerabilities and limitations, great care needs to be used before applying them to intelligence and safety-critical applications. This paper reviews recent literature related to LLM assessment and vulnerabilities to synthesize the current research landscape and to help understand what advances are most critical to enable use of of these technologies in intelligence and safety-critical applications. The vulnerabilities are broken down into ten high-level categories and overlaid onto a high-level life cycle of an LLM. Some general categories of mitigations are reviewed.

Tryambak Gangopadhyay, Vikram Ramanan, Adedotun Akintayo et al.

While analytical solutions of critical (phase) transitions in physical systems are abundant for simple nonlinear systems, such analysis remains intractable for real-life dynamical systems. A key example of such a physical system is thermoacoustic instability in combustion, where prediction or early detection of an onset of instability is a hard technical challenge, which needs to be addressed to build safer and more energy-efficient gas turbine engines powering aerospace and energy industries. The instabilities arising in combustion chambers of engines are mathematically too complex to model. To address this issue in a data-driven manner instead, we propose a novel deep learning architecture called 3D convolutional selective autoencoder (3D-CSAE) to detect the evolution of self-excited oscillations using spatiotemporal data, i.e., hi-speed videos taken from a swirl-stabilized combustor (laboratory surrogate of gas turbine engine combustor). 3D-CSAE consists of filters to learn, in a hierarchical fashion, the complex visual and dynamic features related to combustion instability. We train the 3D-CSAE on frames of videos obtained from a limited set of operating conditions. We select the 3D-CSAE hyper-parameters that are effective for characterizing hierarchical and multiscale instability structure evolution by utilizing the dynamic information available in the video. The proposed model clearly shows performance improvement in detecting the precursors of instability. The machine learning-driven results are verified with physics-based off-line measures. Advanced active control mechanisms can directly leverage the proposed online detection capability of 3D-CSAE to mitigate the adverse effects of combustion instabilities on the engine operating under various stringent requirements and conditions.

Adedotun Akintayo, Kin Gwn Lore, Soumalya Sarkar et al.

This paper proposes an end-to-end convolutional selective autoencoder approach for early detection of combustion instabilities using rapidly arriving flame image frames. The instabilities arising in combustion processes cause significant deterioration and safety issues in various human-engineered systems such as land and air based gas turbine engines. These properties are described as self-sustaining, large amplitude pressure oscillations and show varying spatial scales periodic coherent vortex structure shedding. However, such instability is extremely difficult to detect before a combustion process becomes completely unstable due to its sudden (bifurcation-type) nature. In this context, an autoencoder is trained to selectively mask stable flame and allow unstable flame image frames. In that process, the model learns to identify and extract rich descriptive and explanatory flame shape features. With such a training scheme, the selective autoencoder is shown to be able to detect subtle instability features as a combustion process makes transition from stable to unstable region. As a consequence, the deep learning tool-chain can perform as an early detection framework for combustion instabilities that will have a transformative impact on the safety and performance of modern engines.