Aye Phyu Phyu Aung

Aye Phyu Phyu Aung, Jay Chaudhary, Ji Wei Yoon et al.

Molecular optimization is a key challenge in drug discovery and material science domain, involving the design of molecules with desired properties. Existing methods focus predominantly on single-property optimization, necessitating repetitive runs to target multiple properties, which is inefficient and computationally expensive. Moreover, these methods often lack transparency, making it difficult for researchers to understand and control the optimization process. To address these issues, we propose a novel framework, Explainable Multi-property Optimization of Molecules (XMOL), to optimize multiple molecular properties simultaneously while incorporating explainability. Our approach builds on state-of-the-art geometric diffusion models, extending them to multi-property optimization through the introduction of spectral normalization and enhanced molecular constraints for stabilized training. Additionally, we integrate interpretive and explainable techniques throughout the optimization process. We evaluated XMOL on the real-world molecular datasets i.e., QM9, demonstrating its effectiveness in both single property and multiple properties optimization while offering interpretable results, paving the way for more efficient and reliable molecular design.

Indu Solomon, Aye Phyu Phyu Aung, Uttam Kumar et al.

Continual learning (CL) enables models to adapt to evolving data streams without catastrophic forgetting, a fundamental requirement for real-world AI systems. However, the current methods often depend on large replay buffers or heavily annotated datasets which are impractical due to storage, privacy, and cost constraints. We propose CLTS (Continual Learning via Text-Image Synergy), a novel class-incremental framework that mitigates forgetting without storing real task data. CLTS leverages pre-trained vision-language models, BLIP (Bootstrapping Language-Image Pre-training) for caption generation and stable diffusion for sample generation. Each task is handled by a dedicated Task Head, while a Task Router learns to assign inputs to the correct Task Head using the generated data. On three benchmark datasets, CLTS improves average task accuracy by up to 54% and achieves 63 times better memory efficiency compared to four recent continual learning baselines, demonstrating improved retention and adaptability. CLTS introduces a novel perspective by integrating generative text-image augmentation for scalable continual learning.

Indu Solomon, Aye Phyu Phyu Aung, Uttam Kumar et al.

Continual learning (CL) models are designed to learn new tasks arriving sequentially without re-training the network. However, real-world ML applications have very limited label information and these models suffer from catastrophic forgetting. To address these issues, we propose an unsupervised CL model with task experts called Unsupervised Task Expert Lifelong Learning (U-TELL) to continually learn the data arriving in a sequence addressing catastrophic forgetting. During training of U-TELL, we introduce a new expert on arrival of a new task. Our proposed architecture has task experts, a structured data generator and a task assigner. Each task expert is composed of 3 blocks; i) a variational autoencoder to capture the task distribution and perform data abstraction, ii) a k-means clustering module, and iii) a structure extractor to preserve latent task data signature. During testing, task assigner selects a suitable expert to perform clustering. U-TELL does not store or replay task samples, instead, we use generated structured samples to train the task assigner. We compared U-TELL with five SOTA unsupervised CL methods. U-TELL outperformed all baselines on seven benchmarks and one industry dataset for various CL scenarios with a training time over 6 times faster than the best performing baseline.

Aye Phyu Phyu Aung, Lucas Lum, Zhansen Shi et al.

In semiconductor manufacturing, defect detection and localization are critical to ensuring product quality and yield. While X-ray imaging is a reliable non-destructive testing method, it is memory-intensive and time-consuming for large-scale scanning, Magnetic Field Imaging (MFI) offers a more efficient means to localize regions of interest (ROI) for targeted X-ray scanning. However, the limited availability of MFI datasets due to proprietary concerns presents a significant bottleneck for training machine learning (ML) models using MFI. To address this challenge, we consider an ML-driven approach leveraging diffusion models with two physical constraints. We propose Physics Informed Generative Models for Magnetic Field Images (PI-GenMFI) to generate synthetic MFI samples by integrating specific physical information. We generate MFI images for the most common defect types: power shorts. These synthetic images will serve as training data for ML algorithms designed to localize defect areas efficiently. To evaluate generated MFIs, we compare our model to SOTA generative models from both variational autoencoder (VAE) and diffusion methods. We present a domain expert evaluation to assess the generated samples. In addition, we present qualitative and quantitative evaluation using various metrics used for image generation and signal processing, showing promising results to optimize the defect localization process.

J. Senthilnath, Bangjian Zhou, Zhen Wei Ng et al.

In the realm of sequential decision-making tasks, the exploration capability of a reinforcement learning (RL) agent is paramount for achieving high rewards through interactions with the environment. To enhance this crucial ability, we propose SAQN, a novel approach wherein a self-evolving autoencoder (SA) is embedded with a Q-Network (QN). In SAQN, the self-evolving autoencoder architecture adapts and evolves as the agent explores the environment. This evolution enables the autoencoder to capture a diverse range of raw observations and represent them effectively in its latent space. By leveraging the disentangled states extracted from the encoder generated latent space, the QN is trained to determine optimal actions that improve rewards. During the evolution of the autoencoder architecture, a bias-variance regulatory strategy is employed to elicit the optimal response from the RL agent. This strategy involves two key components: (i) fostering the growth of nodes to retain previously acquired knowledge, ensuring a rich representation of the environment, and (ii) pruning the least contributing nodes to maintain a more manageable and tractable latent space. Extensive experimental evaluations conducted on three distinct benchmark environments and a real-world molecular environment demonstrate that the proposed SAQN significantly outperforms state-of-the-art counterparts. The results highlight the effectiveness of the self-evolving autoencoder and its collaboration with the Q-Network in tackling sequential decision-making tasks.

J. Senthilnath, Jayasanker Jayabalan, Zhuoyi Lin et al.

The development of advanced packaging is essential in the semiconductor manufacturing industry. However, non-destructive testing (NDT) of advanced packaging becomes increasingly challenging due to the depth and complexity of the layers involved. In such a scenario, Magnetic field imaging (MFI) enables the imaging of magnetic fields generated by currents. For MFI to be effective in NDT, the magnetic fields must be converted into current density. This conversion has typically relied solely on a Fast Fourier Transform (FFT) for magnetic field inversion; however, the existing approach does not consider eddy current effects or image misalignment in the test setup. In this paper, we present a spatial-physics informed model (SPIM) designed for a 3D spiral sample scanned using Superconducting QUantum Interference Device (SQUID) microscopy. The SPIM encompasses three key components: i) magnetic image enhancement by aligning all the "sharp" wire field signals to mitigate the eddy current effect using both in-phase (I-channel) and quadrature-phase (Q-channel) images; (ii) magnetic image alignment that addresses skew effects caused by any misalignment of the scanning SQUID microscope relative to the wire segments; and (iii) an inversion method for converting magnetic fields to magnetic currents by integrating the Biot-Savart Law with FFT. The results show that the SPIM improves I-channel sharpness by 0.3% and reduces Q-channel sharpness by 25%. Also, we were able to remove rotational and skew misalignments of 0.30 in a real image. Overall, SPIM highlights the potential of combining spatial analysis with physics-driven models in practical applications.

Aye Phyu Phyu Aung, Xinrun Wang, Runsheng Yu et al.

In this paper, we propose a new approach to train Generative Adversarial Networks (GANs) where we deploy a double-oracle framework using the generator and discriminator oracles. GAN is essentially a two-player zero-sum game between the generator and the discriminator. Training GANs is challenging as a pure Nash equilibrium may not exist and even finding the mixed Nash equilibrium is difficult as GANs have a large-scale strategy space. In DO-GAN, we extend the double oracle framework to GANs. We first generalize the players' strategies as the trained models of generator and discriminator from the best response oracles. We then compute the meta-strategies using a linear program. For scalability of the framework where multiple generators and discriminator best responses are stored in the memory, we propose two solutions: 1) pruning the weakly-dominated players' strategies to keep the oracles from becoming intractable; 2) applying continual learning to retain the previous knowledge of the networks. We apply our framework to established GAN architectures such as vanilla GAN, Deep Convolutional GAN, Spectral Normalization GAN and Stacked GAN. Finally, we conduct experiments on MNIST, CIFAR-10 and CelebA datasets and show that DO-GAN variants have significant improvements in both subjective qualitative evaluation and quantitative metrics, compared with their respective GAN architectures.