Cross-Modal Learning for Chemistry Property Prediction: Large Language Models Meet Graph Machine Learning

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning methods face limitations that curb their expressive power. To address this, we explore the integration of vast molecular domain knowledge from Large Language Models (LLMs) with the complementary strengths of Graph Neural Networks (GNNs) to enhance performance in property prediction tasks. We introduce a Multi-Modal Fusion (MMF) framework that synergistically harnesses the analytical prowess of GNNs and the linguistic generative and predictive abilities of LLMs, thereby improving accuracy and robustness in predicting molecular properties. Our framework combines the effectiveness of GNNs in modeling graph-structured data with the zero-shot and few-shot learning capabilities of LLMs, enabling improved predictions while reducing the risk of overfitting. Furthermore, our approach effectively addresses distributional shifts, a common challenge in real-world applications, and showcases the efficacy of learning cross-modal representations, surpassing state-of-the-art baselines on benchmark datasets for property prediction tasks.

Parameter-Efficient Quantized Mixture-of-Experts Meets Vision-Language Instruction Tuning for Semiconductor Electron Micrograph Analysis

Semiconductors, crucial to modern electronics, are generally under-researched in foundational models. It highlights the need for research to enhance the semiconductor device technology portfolio and aid in high-end device fabrication. In this paper, we introduce sLAVA, a small-scale vision-language assistant tailored for semiconductor manufacturing, with a focus on electron microscopy image analysis. It addresses challenges of data scarcity and acquiring high-quality, expert-annotated data. We employ a teacher-student paradigm, using a foundational vision language model like GPT-4 as a teacher to create instruction-following multimodal data for customizing the student model, sLAVA, for electron microscopic image analysis tasks on consumer hardware with limited budgets. Our approach allows enterprises to further fine-tune the proposed framework with their proprietary data securely within their own infrastructure, protecting intellectual property. Rigorous experiments validate that our framework surpasses traditional methods, handles data shifts, and enables high-throughput screening.

Reprogramming Foundational Large Language Models(LLMs) for Enterprise Adoption for Spatio-Temporal Forecasting Applications: Unveiling a New Era in Copilot-Guided Cross-Modal Time Series Representation Learning

Spatio-temporal forecasting plays a crucial role in various sectors such as transportation systems, logistics, and supply chain management. However, existing methods are limited by their ability to handle large, complex datasets. To overcome this limitation, we introduce a hybrid approach that combines the strengths of open-source large and small-scale language models (LLMs and LMs) with traditional forecasting methods. We augment traditional methods with dynamic prompting and a grouped-query, multi-head attention mechanism to more effectively capture both intra-series and inter-series dependencies in evolving nonlinear time series data. In addition, we facilitate on-premises customization by fine-tuning smaller open-source LMs for time series trend analysis utilizing descriptions generated by open-source large LMs on consumer-grade hardware using Low-Rank Adaptation with Activation Memory Reduction (LoRA-AMR) technique to reduce computational overhead and activation storage memory demands while preserving inference latency. We combine language model processing for time series trend analysis with traditional time series representation learning method for cross-modal integration, achieving robust and accurate forecasts. The framework effectiveness is demonstrated through extensive experiments on various real-world datasets, outperforming existing methods by significant margins in terms of forecast accuracy.

Preliminary Investigations of a Multi-Faceted Robust and Synergistic Approach in Semiconductor Electron Micrograph Analysis: Integrating Vision Transformers with Large Language and Multimodal Models

Characterizing materials using electron micrographs is crucial in areas such as semiconductors and quantum materials. Traditional classification methods falter due to the intricatestructures of these micrographs. This study introduces an innovative architecture that leverages the generative capabilities of zero-shot prompting in Large Language Models (LLMs) such as GPT-4(language only), the predictive ability of few-shot (in-context) learning in Large Multimodal Models (LMMs) such as GPT-4(V)ision, and fuses knowledge across image based and linguistic insights for accurate nanomaterial category prediction. This comprehensive approach aims to provide a robust solution for the automated nanomaterial identification task in semiconductor manufacturing, blending performance, efficiency, and interpretability. Our method surpasses conventional approaches, offering precise nanomaterial identification and facilitating high-throughput screening.

Hierarchical Network Fusion for Multi-Modal Electron Micrograph Representation Learning with Foundational Large Language Models

Characterizing materials with electron micrographs is a crucial task in fields such as semiconductors and quantum materials. The complex hierarchical structure of micrographs often poses challenges for traditional classification methods. In this study, we propose an innovative backbone architecture for analyzing electron micrographs. We create multi-modal representations of the micrographs by tokenizing them into patch sequences and, additionally, representing them as vision graphs, commonly referred to as patch attributed graphs. We introduce the Hierarchical Network Fusion (HNF), a multi-layered network structure architecture that facilitates information exchange between the multi-modal representations and knowledge integration across different patch resolutions. Furthermore, we leverage large language models (LLMs) to generate detailed technical descriptions of nanomaterials as auxiliary information to assist in the downstream task. We utilize a cross-modal attention mechanism for knowledge fusion across cross-domain representations(both image-based and linguistic insights) to predict the nanomaterial category. This multi-faceted approach promises a more comprehensive and accurate representation and classification of micrographs for nanomaterial identification. Our framework outperforms traditional methods, overcoming challenges posed by distributional shifts, and facilitating high-throughput screening.

Knowledge Graph Modeling-Driven Large Language Model Operating System (LLM OS) for Task Automation in Process Engineering Problem-Solving

We present the Process Engineering Operations Assistant (PEOA), an AI-driven framework designed to solve complex problems in the chemical and process industries. The framework employs a modular architecture orchestrated by a meta-agent, which serves as the central coordinator, managing an action generator and instruction-tuned small-scale language models (expert models). The action generator decomposes complex problems into sub-tasks and identifies suitable expert models to execute each, delivering precise solutions for multi-step problem-solving. Key techniques include advanced knowledge modeling using property graphs for improved information retrieval, facilitating more accurate and contextually relevant solutions. Additionally, the framework utilizes a teacher-student transfer-learning approach with GPT-4 (Omni) to fine-tune the action generator and expert models for domain adaptation, alongside an iterative problem-solving mechanism with sophisticated error handling. Custom datasets were developed to evaluate the framework against leading proprietary language models on various engineering tasks. The results demonstrate the framework effectiveness in automating calculations, accelerating prototyping, and providing AI-augmented decision support for industrial processes, marking a significant advancement in process engineering capabilities.

Foundational Model for Electron Micrograph Analysis: Instruction-Tuning Small-Scale Language-and-Vision Assistant for Enterprise Adoption

Semiconductor imaging and analysis are critical yet understudied in deep learning, limiting our ability for precise control and optimization in semiconductor manufacturing. We introduce a small-scale multimodal framework for analyzing semiconductor electron microscopy images (MAEMI) through vision-language instruction tuning. We generate a customized instruction-following dataset using large multimodal models on microscopic image analysis. We perform knowledge transfer from larger to smaller models through knowledge distillation, resulting in improved accuracy of smaller models on visual question answering (VQA) tasks. This approach eliminates the need for expensive, human expert-annotated datasets for microscopic image analysis tasks. Enterprises can further finetune MAEMI on their intellectual data, enhancing privacy and performance on low-cost consumer hardware. Our experiments show that MAEMI outperforms traditional methods, adapts to data distribution shifts, and supports high-throughput screening.

Hypergraph Learning based Recommender System for Anomaly Detection, Control and Optimization

Anomaly detection is fundamental yet, challenging problem with practical applications in industry. The current approaches neglect the higher-order dependencies within the networks of interconnected sensors in the high-dimensional time series(multisensor data) for anomaly detection. To this end, we present a self-adapting anomaly detection framework for joint learning of (a) discrete hypergraph structure and (b) modeling the temporal trends and spatial relations among the interdependent sensors using the hierarchical encoder-decoder architecture to overcome the challenges. The hypergraph representation learning-based framework exploits the relational inductive biases in the hypergraph-structured data to learn the pointwise single-step-ahead forecasts through the self-supervised autoregressive task and predicts the anomalies based on the forecast error. Furthermore, our framework incentivizes learning the anomaly-diagnosis ontology through a differentiable approach. It derives the anomaly information propagation-based computational hypergraphs for root cause analysis and provides recommendations through an offline, optimal predictive control policy to remedy an anomaly. We conduct extensive experiments to evaluate the proposed method on the benchmark datasets for fair and rigorous comparison with the popular baselines. The proposed method outperforms the baseline models and achieves SOTA performance. We report the ablation studies to support the efficacy of the framework.

Vision HgNN: An Electron-Micrograph is Worth Hypergraph of Hypernodes

Material characterization using electron micrographs is a crucial but challenging task with applications in various fields, such as semiconductors, quantum materials, batteries, etc. The challenges in categorizing electron micrographs include but are not limited to the complexity of patterns, high level of detail, and imbalanced data distribution(long-tail distribution). Existing methods have difficulty in modeling the complex relational structure in electron micrographs, hindering their ability to effectively capture the complex relationships between different spatial regions of micrographs. We propose a hypergraph neural network(HgNN) backbone architecture, a conceptually alternative approach, to better model the complex relationships in electron micrographs and improve material characterization accuracy. By utilizing cost-effective GPU hardware, our proposed framework outperforms popular baselines. The results of the ablation studies demonstrate that the proposed framework is effective in achieving state-of-the-art performance on benchmark datasets and efficient in terms of computational and memory requirements for handling large-scale electron micrograph-based datasets.

Crossing New Frontiers: Knowledge-Augmented Large Language Model Prompting for Zero-Shot Text-Based De Novo Molecule Design

Molecule design is a multifaceted approach that leverages computational methods and experiments to optimize molecular properties, fast-tracking new drug discoveries, innovative material development, and more efficient chemical processes. Recently, text-based molecule design has emerged, inspired by next-generation AI tasks analogous to foundational vision-language models. Our study explores the use of knowledge-augmented prompting of large language models (LLMs) for the zero-shot text-conditional de novo molecular generation task. Our approach uses task-specific instructions and a few demonstrations to address distributional shift challenges when constructing augmented prompts for querying LLMs to generate molecules consistent with technical descriptions. Our framework proves effective, outperforming state-of-the-art (SOTA) baseline models on benchmark datasets.