Introducing a non-negative matrix factorization based pan-sharpening (PSNMF) method to determine chemical compositions from noisy x-ray spectroscopy data. "Nanomaterials" is a broad term used to describe chemical substances or materials in which a single unit is sized between 1 and 100 nanometers (a nanometer is a billionth of a meter). They include exotic materials such as carbon nanotubes, silver nanoparticles (used as antimicrobials), nanoporous materials, and many types of catalysts used for efficiently driving chemical reactions. Nanomaterials are currently used in a wide range of fields, from medicine to electronics, which means that the ability to determine their exact chemical composition is essential. Nonetheless, this proves challenging, because traditional methods for analyzing nanomaterials tend to be susceptible to low signal-to-noise ratios.

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been significantly augmented with the advent of large language models (LLMs) and systems of LLM-driven agents capable of utilizing pre-trained models to make predictions in the context of more complex research tasks. While effective, there is still room for substantial improvement within the agentic systems on the retrieval of salient information for material design tasks. Moreover, alternative uses of predictive deep learning models, such as leveraging their latent representations to facilitate cross-modal retrieval augmented generation within agentic systems to enable task-specific materials design, has remained unexplored. Herein, we demonstrate that large, pre-trained chemistry foundation models can serve as a basis for enabling semantic chemistry information retrieval for both small-molecules, complex polymeric materials, and reactions. Additionally, we show the use of chemistry foundation models in conjunction with image models such as OpenCLIP facilitate unprecedented queries and information retrieval across multiple characterization data domains. Finally, we demonstrate the integration of these systems within multi-agent systems to facilitate structure and topological-based natural language queries and information retrieval for complex research tasks.

Machine vision enhances automation, quality control, and operational efficiency in industrial applications by enabling machines to interpret and act on visual data. While traditional computer vision algorithms and approaches remain widely utilized, machine learning has become pivotal in current research activities. In particular, generative AI demonstrates promising potential by improving pattern recognition capabilities, through data augmentation, increasing image resolution, and identifying anomalies for quality control. However, the application of generative AI in machine vision is still in its early stages due to challenges in data diversity, computational requirements, and the necessity for robust validation methods. A comprehensive literature review is essential to understand the current state of generative AI in industrial machine vision, focusing on recent advancements, applications, and research trends. Thus, a literature review based on the PRISMA guidelines was conducted, analyzing over 1,200 papers on generative AI in industrial machine vision. Our findings reveal various patterns in current research, with the primary use of generative AI being data augmentation, for machine vision tasks such as classification and object detection. Furthermore, we gather a collection of application challenges together with data requirements to enable a successful application of generative AI in industrial machine vision. This overview aims to provide researchers with insights into the different areas and applications within current research, highlighting significant advancements and identifying opportunities for future work.

Teachers are important to imparting knowledge and guiding learners, and the role of large language models (LLMs) as potential educators is emerging as an important area of study. Recognizing LLMs' capability to generate educational content can lead to advances in automated and personalized learning. While LLMs have been tested for their comprehension and problem-solving skills, their capability in teaching remains largely unexplored. In teaching, questioning is a key skill that guides students to analyze, evaluate, and synthesize core concepts and principles. Therefore, our research introduces a benchmark to evaluate the questioning capability in education as a teacher of LLMs through evaluating their generated educational questions, utilizing Anderson and Krathwohl's taxonomy across general, monodisciplinary, and interdisciplinary domains. We shift the focus from LLMs as learners to LLMs as educators, assessing their teaching capability through guiding them to generate questions. We apply four metrics, including relevance, coverage, representativeness, and consistency, to evaluate the educational quality of LLMs' outputs. Our results indicate that GPT-4 demonstrates significant potential in teaching general, humanities, and science courses; Claude2 appears more apt as an interdisciplinary teacher. Furthermore, the automatic scores align with human perspectives.

Despite prior safety alignment efforts, mainstream LLMs can still generate harmful and unethical content when subjected to jailbreaking attacks. Existing jailbreaking methods fall into two main categories: template-based and optimization-based methods. The former requires significant manual effort and domain knowledge, while the latter, exemplified by Greedy Coordinate Gradient (GCG), which seeks to maximize the likelihood of harmful LLM outputs through token-level optimization, also encounters several limitations: requiring white-box access, necessitating pre-constructed affirmative phrase, and suffering from low efficiency. In this paper, we present ECLIPSE, a novel and efficient black-box jailbreaking method utilizing optimizable suffixes. Drawing inspiration from LLMs' powerful generation and optimization capabilities, we employ task prompts to translate jailbreaking goals into natural language instructions. This guides the LLM to generate adversarial suffixes for malicious queries. In particular, a harmfulness scorer provides continuous feedback, enabling LLM self-reflection and iterative optimization to autonomously and efficiently produce effective suffixes. Experimental results demonstrate that ECLIPSE achieves an average attack success rate (ASR) of 0.92 across three open-source LLMs and GPT-3.5-Turbo, significantly surpassing GCG in 2.4 times. Moreover, ECLIPSE is on par with template-based methods in ASR while offering superior attack efficiency, reducing the average attack overhead by 83%.

Power-to-Hydrogen is crucial for the renewable energy transition, yet existing literature lacks business models for the significant excess heat it generates. This study addresses this by evaluating three models for selling electrolyzer-generated heat to district heating grids: constant, flexible, and renewable-source hydrogen production, with and without heat sales. Using agent-based modeling and multi-criteria decision-making methods (VIKOR, TOPSIS, PROMETHEE), it finds that selling excess heat can cut hydrogen production costs by 5.6%. The optimal model operates flexibly with electricity spot prices, includes heat sales, and maintains a hydrogen price of 3.3 EUR/kg. Environmentally, hydrogen production from grid electricity could emit up to 13,783.8 tons of CO2 over four years from 2023. The best economic and environmental model uses renewable sources and sells heat at 3.5 EUR/kg

Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction types and exploring alternative synthetic pathways. This paper presents BatGPT-Chem, a large language model with 15 billion parameters, tailored for enhanced retrosynthesis prediction. Integrating chemical tasks via a unified framework of natural language and SMILES notation, this approach synthesizes extensive instructional data from an expansive chemical database. Employing both autoregressive and bidirectional training techniques across over one hundred million instances, BatGPT-Chem captures a broad spectrum of chemical knowledge, enabling precise prediction of reaction conditions and exhibiting strong zero-shot capabilities. Superior to existing AI methods, our model demonstrates significant advancements in generating effective strategies for complex molecules, as validated by stringent benchmark tests. BatGPT-Chem not only boosts the efficiency and creativity of retrosynthetic analysis but also establishes a new standard for computational tools in synthetic design. This development empowers chemists to adeptly address the synthesis of novel compounds, potentially expediting the innovation cycle in drug manufacturing and materials science. We release our trial platform at \url{https://www.batgpt.net/dapp/chem}.

In recent years, indoor air pollution has posed a significant threat to our society, claiming over 3.2 million lives annually. Developing nations, such as India, are most affected since lack of knowledge, inadequate regulation, and outdoor air pollution lead to severe daily exposure to pollutants. However, only a limited number of studies have attempted to understand how indoor air pollution affects developing countries like India. To address this gap, we present spatiotemporal measurements of air quality from 30 indoor sites over six months during summer and winter seasons. The sites are geographically located across four regions of type: rural, suburban, and urban, covering the typical low to middle-income population in India. The dataset contains various types of indoor environments (e.g., studio apartments, classrooms, research laboratories, food canteens, and residential households), and can provide the basis for data-driven learning model research aimed at coping with unique pollution patterns in developing countries. This unique dataset demands advanced data cleaning and imputation techniques for handling missing data due to power failure or network outages during data collection. Furthermore, through a simple speech-to-text application, we provide real-time indoor activity labels annotated by occupants. Therefore, environmentalists and ML enthusiasts can utilize this dataset to understand the complex patterns of the pollutants under different indoor activities, identify recurring sources of pollution, forecast exposure, improve floor plans and room structures of modern indoor designs, develop pollution-aware recommender systems, etc.

Large Language Models (LLMs) are highly sensitive to prompts, including additional context provided therein. As LLMs grow in capability, understanding their prompt-sensitivity becomes increasingly crucial for ensuring reliable and robust performance, particularly since evaluating these models becomes more challenging. In this work, we investigate how current models (Llama, Mixtral, Falcon) respond when presented with additional input from another model, mimicking a scenario where a more capable model -- or a system with access to more external information -- provides supplementary information to the target model. Across a diverse spectrum of question-answering tasks, we study how an LLM's response to multiple-choice questions changes when the prompt includes a prediction and explanation from another model. Specifically, we explore the influence of the presence of an explanation, the stated authoritativeness of the source, and the stated confidence of the supplementary input. Our findings reveal that models are strongly influenced, and when explanations are provided they are swayed irrespective of the quality of the explanation. The models are more likely to be swayed if the input is presented as being authoritative or confident, but the effect is small in size. This study underscores the significant prompt-sensitivity of LLMs and highlights the potential risks of incorporating outputs from external sources without thorough scrutiny and further validation. As LLMs continue to advance, understanding and mitigating such sensitivities will be crucial for their reliable and trustworthy deployment.

Artisanal and Small-Scale Gold Mining (ASGM) is a low-cost yet highly destructive mining practice, leading to environmental disasters across the world's tropical watersheds. The topic of ASGM spans multiple domains of research and information, including natural and social systems, and knowledge is often atomized across a diversity of media and documents. We therefore introduce a knowledge graph (ASGM-KG) that consolidates and provides crucial information about ASGM practices and their environmental effects. The current version of ASGM-KG consists of 1,899 triples extracted using a large language model (LLM) from documents and reports published by both non-governmental and governmental organizations. These documents were carefully selected by a group of tropical ecologists with expertise in ASGM. This knowledge graph was validated using two methods. First, a small team of ASGM experts reviewed and labeled triples as factual or non-factual. Second, we devised and applied an automated factual reduction framework that relies on a search engine and an LLM for labeling triples. Our framework performs as well as five baselines on a publicly available knowledge graph and achieves over 90 accuracy on our ASGM-KG validated by domain experts. ASGM-KG demonstrates an advancement in knowledge aggregation and representation for complex, interdisciplinary environmental crises such as ASGM.