While inorganic retrosynthesis planning is essential in the field of chemical science, the application of machine learning in this area has been notably less explored compared to organic retrosynthesis planning. In this paper, we propose Retrieval-Retro for inorganic retrosynthesis planning, which implicitly extracts the precursor information of reference materials that are retrieved from the knowledge base regarding domain expertise in the field. Specifically, instead of directly employing the precursor information of reference materials, we propose implicitly extracting it with various attention layers, which enables the model to learn novel synthesis recipes more effectively.Moreover, during retrieval, we consider the thermodynamic relationship between target material and precursors, which is essential domain expertise in identifying the most probable precursor set among various options. Extensive experiments demonstrate the superiority of Retrieval-Retro in retrosynthesis planning, especially in discovering novel synthesis recipes, which is crucial for materials discovery.The source code for Retrieval-Retro is available at https://github.com/HeewoongNoh/Retrieval-Retro.

Mastering one or more programming languages has historically been the gateway to implementing ideas on a computer. Today, that gateway is widening with advances in large language models (LLMs) and artificial intelligence (AI)-powered coding assistants. What matters is no longer just fluency in traditional programming languages but the ability to think computationally by translating problems into forms that can be solved with computing tools. The capabilities enabled by these AI-augmented tools are rapidly leading to the commoditization of computational thinking, such that anyone who can articulate a problem in natural language can potentially harness computing power via AI. This shift is poised to radically influence how we teach computer science and data science in the United States and around the world. Educators and industry leaders are grappling with how to adapt: What should students learn when the hottest new programming language is English? How do we prepare a generation of computational thinkers who need not code every algorithm manually, but must still think critically, design solutions, and verify AI-augmented results? This paper explores these questions, examining the impact of natural language programming on software development, the emerging distinction between programmers and prompt-crafting problem solvers, the reforms needed in computer science and data science curricula, and the importance of maintaining our fundamental computational science principles in an AI-augmented future. Along the way, we compare approaches and share best practices for embracing this new paradigm in computing education.

BalancedBio, a theoretically-grounded framework for parameter-efficient biomedical reasoning that addresses the fundamental challenge of multi-capability integration in domain-specific AI alignment. We establish the Biomedical Multi-Capability Convergence Theorem, proving that balanced development of domain expertise, reasoning, and instruction-following requires orthogonal gradient spaces to prevent capability interference--a critical requirement for safe biomedical AI deployment. Our approach introduces two key innovations: (1) Medical Knowledge-Grounded Synthetic Generation (MKGSG), which extends Source2Synth by incorporating clinical workflow constraints and medical ontology validation to ensure both factual accuracy and clinical safety; and (2) Capability-A ware Group Relative Policy Optimization, where we theoretically derive optimal hybrid reward weighting strategies that maintain capability orthogonality during reinforcement learning, incorporating a reward model that scores business data adapted to biomedical downstream tasks, achieving true multi-dimensional hybrid RL with both rule-based and model-based scores . Through rigorous mathematical analysis, we prove that our training objective achieves Pareto-optimal convergence where improvements in one capability domain preserve performance in others--addressing a fundamental alignment challenge in medical AI. BalancedBio demonstrates state-of-the-art performance within its parameter class: domain expertise (80.95% BIOMED-MMLU, +15.32% over best baseline), reasoning capabilities (61.94%, +7.75%), instruction-following (67.95%, +6.44%), and integration score (86.7%, +18.5%). Critically, we provide theoretical safety guarantees with formal bounds on capability preservation and clinical accuracy maintenance. Real-world deployment across healthcare institutions validates practical impact: 78% cost reduction, 23% improved diagnostic accuracy, and 89% clinician acceptance rate. Our work establishes a principled methodology for biomedical AI alignment, demonstrating that sophisticated reasoning capabilities can be achieved efficiently while maintaining safety and reliability constraints essential for medical applications. We will release the 0.5B V ersion of our model.

Recent advancements in Large Language Models (LLMs) have demonstrated remarkable capabilities in various domains. However, effective decision-making relies heavily on strong reasoning abilities. Reasoning is the foundation for decision-making, providing the analytical and logical framework to make sound choices. Reasoning involves analyzing information, drawing inferences, and reaching conclusions based on logic or evidence. Decision-making builds on this foundation by applying the insights from reasoning to select the best course of action among alternatives. Together, these processes create a continuous cycle of thought and action aimed at achieving goals effectively. As AI technology evolves, there is a growing trend to train LLMs to excel in general reasoning. This study explores how the general reasoning capabilities of LLMs connect to their performance in domain-specific reasoning tasks.

The increasing availability and use of artificial intelligence (AI) tools in educational settings has raised concerns about students' overreliance on these technologies. Overreliance occurs when individuals accept incorrect AI-generated recommendations, often without critical evaluation, leading to flawed problem solutions and undermining learning outcomes. This study investigates potential factors contributing to patterns of AI reliance among undergraduate students, examining not only overreliance but also appropriate reliance (correctly accepting helpful and rejecting harmful recommendations) and underreliance (incorrectly rejecting helpful recommendations). Our approach combined pre- and post-surveys with a controlled experimental task where participants solved programming problems with an AI assistant that provided both accurate and deliberately incorrect suggestions, allowing direct observation of students' reliance patterns when faced with varying AI reliability. We find that appropriate reliance is significantly related to students' programming self-efficacy, programming literacy, and need for cognition, while showing negative correlations with post-task trust and satisfaction. Overreliance showed significant correlations with post-task trust and satisfaction with the AI assistant. Underreliance was negatively correlated with programming literacy, programming self-efficacy, and need for cognition. Overall, the findings provide insights for developing targeted interventions that promote appropriate reliance on AI tools, with implications for the integration of AI in curriculum and educational technologies.

While inorganic retrosynthesis planning is essential in the field of chemical science, the application of machine learning in this area has been notably less explored compared to organic retrosynthesis planning. In this paper, we propose Retrieval-Retro for inorganic retrosynthesis planning, which implicitly extracts the precursor information of reference materials that are retrieved from the knowledge base regarding domain expertise in the field. Specifically, instead of directly employing the precursor information of reference materials, we propose implicitly extracting it with various attention layers, which enables the model to learn novel synthesis recipes more effectively.Moreover, during retrieval, we consider the thermodynamic relationship between target material and precursors, which is essential domain expertise in identifying the most probable precursor set among various options. Extensive experiments demonstrate the superiority of Retrieval-Retro in retrosynthesis planning, especially in discovering novel synthesis recipes, which is crucial for materials discovery.The source code for Retrieval-Retro is available at https://github.com/HeewoongNoh/Retrieval-Retro.

This paper proposes an approach in the area of Knowledge-Guided Machine Learning (KGML) via a novel integrated framework comprising CNN (Convolutional Neural Networks) and ViT (Vision Transformers) along with GIS (Geographic Information Systems) to enhance power plant classification in the context of energy management. Knowledge from geoinformatics derived through Spatial Masks (SM) in GIS is infused into an architecture of CNN and ViT, in this proposed KGML approach. It is found to provide much better performance compared to the baseline of CNN and ViT only in the classification of multiple types of power plants from real satellite imagery, hence emphasizing the vital role of the geoinformatics-guided approach. This work makes a contribution to the main theme of KGML that can be beneficial in many AI systems today. It makes broader impacts on AI in Smart Cities, and Environmental Computing.

In this paper, we propose a method for aligning models with their realization through the application of model-based systems engineering. Our approach is divided into three steps. (1) Firstly, we leverage domain expertise and the Unified Architecture Framework to establish a reference model that fundamentally describes some domain. (2) Subsequently, we instantiate the reference model as specific models tailored to different scenarios within the domain. (3) Finally, we incorporate corresponding run logic directly into both the reference model and the specific models. In total, we thus provide a practical means to ensure that every implementation result is justified by business demand. We demonstrate our approach using the example of maritime object detection as a specific application (specific model / implementation element) of automatic target recognition as a service reoccurring in various forms (reference model element). Our approach facilitates a more seamless integration of models and implementation, fostering enhanced Business-IT alignment.

The Segment Anything Model (SAM) and CLIP are remarkable vision foundation models (VFMs). SAM, a prompt driven segmentation model, excels in segmentation tasks across diverse domains, while CLIP is renowned for its zero shot recognition capabilities. However, their unified potential has not yet been explored in medical image segmentation. To adapt SAM to medical imaging, existing methods primarily rely on tuning strategies that require extensive data or prior prompts tailored to the specific task, making it particularly challenging when only a limited number of data samples are available. This work presents an in depth exploration of integrating SAM and CLIP into a unified framework for medical image segmentation. Specifically, we propose a simple unified framework, SaLIP, for organ segmentation. Initially, SAM is used for part based segmentation within the image, followed by CLIP to retrieve the mask corresponding to the region of interest (ROI) from the pool of SAM generated masks. Finally, SAM is prompted by the retrieved ROI to segment a specific organ. Thus, SaLIP is training and fine tuning free and does not rely on domain expertise or labeled data for prompt engineering. Our method shows substantial enhancements in zero shot segmentation, showcasing notable improvements in DICE scores across diverse segmentation tasks like brain (63.46%), lung (50.11%), and fetal head (30.82%), when compared to un prompted SAM. Code and text prompts are available at: https://github.com/aleemsidra/SaLIP.

The integration of Machine Learning (ML) with domain-specific knowledge is a pivotal advancement in predictive modeling [1, 2]. This combination has brought a new level of precision and insight to fields within engineering and environmental sciences [3, 4]. While the synergy has notably improved accuracy and decision-making processes [5, 6], the challenge of seamlessly blending domain knowledge with ML algorithms continues to evolve. To bridge this gap, the Ladder of Knowledge-integrated Machine Learning has been introduced [7]. This framework aims to optimize the utilization of domain-specific insights, offering a comprehensive approach to integrating prior knowledge information into ML applications. Inspired by the long debate between holistic and reductionist approaches in ML [8], the framework aims firstly to synergize multidisciplinary domain knowledge with data-driven processes in two principal dimensions: firstly, by identifying and understanding the complementary nature of uncertainties in data, knowledge-based methodologies, and data-driven methods; secondly, by exploring knowledge decomposition from various perspectives and aligning these insights with our paradigm. Finally, building upon the previous two foundations in the specific domain context, the ladder unfolds across three progressive levels of integrating domain expertise into ML approaches [7]. In the pursuit of sustainable energy solutions, Proton Exchange Membrane Water Electrolyzers (PEMWEs) stand out for their high energy efficiency and minimal environmental impact [9] in hydrogen production.