Designing functional transition metal complexes (TMCs) faces challenges due to the vast search space of metals and ligands, requiring efficient optimization strategies. Traditional genetic algorithms (GAs) are commonly used, employing random mutations and crossovers driven by explicit mathematical objectives to explore this space. Transferring knowledge between different GA tasks, however, is difficult. We integrate large language models (LLMs) into the evolutionary optimization framework (LLM-EO) and apply it in both single- and multi-objective optimization for TMCs. We find that LLM-EO surpasses traditional GAs by leveraging the chemical knowledge of LLMs gained during their extensive pretraining. Remarkably, without supervised fine-tuning, LLMs utilize the full historical data from optimization processes, outperforming those focusing only on top-performing TMCs. LLM-EO successfully identifies eight of the top-20 TMCs with the largest HOMO-LUMO gaps by proposing only 200 candidates out of a 1.37 million TMCs space. Through prompt engineering using natural language, LLM-EO introduces unparalleled flexibility into multi-objective optimizations, thereby circumventing the necessity for intricate mathematical formulations. As generative models, LLMs can suggest new ligands and TMCs with unique properties by merging both internal knowledge and external chemistry data, thus combining the benefits of efficient optimization and molecular generation. With increasing potential of LLMs as pretrained foundational models and new post-training inference strategies, we foresee broad applications of LLM-based evolutionary optimization in chemistry and materials design.

Large language models (LLMs) are becoming increasingly better at a wide range of Natural Language Processing tasks (NLP), such as text generation and understanding. Recently, these models have extended their capabilities to coding tasks, bridging the gap between natural languages (NL) and programming languages (PL). Foundational models such as the Generative Pre-trained Transformer (GPT) and LLaMA series have set strong baseline performances in various NL and PL tasks. Additionally, several models have been fine-tuned specifically for code generation, showing significant improvements in code-related applications. Both foundational and fine-tuned models are increasingly used in education, helping students write, debug, and understand code. We present a comprehensive systematic literature review to examine the impact of LLMs in computer science and computer engineering education. We analyze their effectiveness in enhancing the learning experience, supporting personalized education, and aiding educators in curriculum development. We address five research questions to uncover insights into how LLMs contribute to educational outcomes, identify challenges, and suggest directions for future research.

Despite significant research, robotic swarms have yet to be useful in solving real-world problems, largely due to the difficulty of creating and controlling swarming behaviors in multi-agent systems. Traditional top-down approaches in which a desired emergent behavior is produced often require complex, resource-heavy robots, limiting their practicality. This paper introduces a bottom-up approach by employing an Embodied Agent-Based Modeling and Simulation approach, emphasizing the use of simple robots and identifying conditions that naturally lead to self-organized collective behaviors. Using the Reality-to-Simulation-to-Reality for Swarms (RSRS) process, we tightly integrate real-world experiments with simulations to reproduce known swarm behaviors as well as discovering a novel emergent behavior without aiming to eliminate or even reduce the sim2real gap. This paper presents the development of an Agent-Based Embodiment and Emulation process that balances the importance of running physical swarming experiments and the prohibitively time-consuming process of even setting up and running a single experiment with 20+ robots by leveraging low-fidelity lightweight simulations to enable hypothesis-formation to guide physical experiments. We demonstrate the usefulness of our methods by emulating two known behaviors from the literature and show a third behavior `discovered' by accident.

Chain-of-thought (CoT) reasoning in vision language models (VLMs) is crucial for improving interpretability and trustworthiness. However, current training recipes lack robust CoT reasoning data, relying on datasets dominated by short annotations with minimal rationales. In this work, we show that training VLM on short answers does not generalize well to reasoning tasks that require more detailed responses. To address this, we propose a two-fold approach. First, we distill rationales from GPT-4o model to enrich the training data and fine-tune VLMs, boosting their CoT performance. Second, we apply reinforcement learning to further calibrate reasoning quality. Specifically, we construct positive (correct) and negative (incorrect) pairs of model-generated reasoning chains, by comparing their predictions with annotated short answers. Using this pairwise data, we apply the Direct Preference Optimization algorithm to refine the model's reasoning abilities. Our experiments demonstrate significant improvements in CoT reasoning on benchmark datasets and better generalization to direct answer prediction as well. This work emphasizes the importance of incorporating detailed rationales in training and leveraging reinforcement learning to strengthen the reasoning capabilities of VLMs.

Medical procedures such as venipuncture and cannulation are essential for nurses and require precise skills. Learning this skill, in turn, is a challenge for educators due to the number of teachers per class and the complexity of the task. The study aims to help students with skill acquisition and alleviate the educator's workload by integrating generative AI methods to provide real-time feedback Figure 1: AI providing feedback on performed procedure on medical procedures such as venipuncture and cannulation.

Large language models (LLMs) are capable of writing grammatical text that follows instructions, answers questions, and solves problems. As they have advanced, it has become difficult to distinguish their output from human-written text. While past research has found some differences in surface features such as word choice and punctuation, and developed classifiers to detect LLM output, none has studied the rhetorical styles of LLMs. Using several variants of Llama 3 and GPT-4o, we construct two parallel corpora of human- and LLM-written texts from common prompts. Using Douglas Biber's set of lexical, grammatical, and rhetorical features, we identify systematic differences between LLMs and humans and between different LLMs. These differences persist when moving from smaller models to larger ones, and are larger for instruction-tuned models than base models. This demonstrates that despite their advanced abilities, LLMs struggle to match human styles, and hence more advanced linguistic features can detect patterns in their behavior not previously recognized.

Domain generalization methods aim to learn transferable knowledge from source domains that can generalize well to unseen target domains. Recent studies show that neural networks frequently suffer from a simplicity-biased learning behavior which leads to over-reliance on specific frequency sets, namely as frequency shortcuts, instead of semantic information, resulting in poor generalization performance. Despite previous data augmentation techniques successfully enhancing generalization performances, they intend to apply more frequency shortcuts, thereby causing hallucinations of generalization improvement. In this paper, we aim to prevent such learning behavior of applying frequency shortcuts from a data-driven perspective. Given the theoretical justification of models' biased learning behavior on different spatial frequency components, which is based on the dataset frequency properties, we argue that the learning behavior on various frequency components could be manipulated by changing the dataset statistical structure in the Fourier domain. Intuitively, as frequency shortcuts are hidden in the dominant and highly dependent frequencies of dataset structure, dynamically perturbating the over-reliance frequency components could prevent the application of frequency shortcuts. To this end, we propose two effective data augmentation modules designed to collaboratively and adaptively adjust the frequency characteristic of the dataset, aiming to dynamically influence the learning behavior of the model and ultimately serving as a strategy to mitigate shortcut learning. Code is available at AdvFrequency.

Effective communication within universities is crucial for addressing the diverse information needs of students, alumni, and external stakeholders. However, existing chatbot systems often fail to deliver accurate, context-specific responses, resulting in poor user experiences. In this paper, we present KatzBot, an innovative chatbot powered by KatzGPT, a custom Large Language Model (LLM) fine-tuned on domain-specific academic data. KatzGPT is trained on two university-specific datasets: 6,280 sentence-completion pairs and 7,330 question-answer pairs. KatzBot outperforms established existing open source LLMs, achieving higher accuracy and domain relevance. KatzBot offers a user-friendly interface, significantly enhancing user satisfaction in real-world applications. The source code is publicly available at \url{https://github.com/AiAI-99/katzbot}.

Evaluating large language models (LLMs) is costly: it requires the generation and examination of LLM outputs on a large-scale benchmark of various tasks. This paper investigates how to efficiently reduce the tasks used to benchmark LLMs without affecting the evaluation quality. Our study reveals that task transferability and relevance provide critical information to identify the most representative subset of tasks via optimizing a facility location function. We propose a practically efficient metric for estimating the transferability between two tasks via in-context learning (ICL). By analyzing the pairwise transferability, we can reduce tasks in a modern LLM benchmark (e.g., MMLU or FLAN) to 5% while inducing only a <4% difference to the evaluation on the original benchmark. Compared to prior works, our method is training-free, gradient-free, and highly efficient requiring ICL only.

A common challenge towards the adaptability of Large Language Models (LLMs) is their ability to learn new languages over time without hampering the model's performance on languages in which the model is already proficient (usually English). Continual fine-tuning (CFT) is the process of sequentially fine-tuning an LLM to enable the model to adapt to downstream tasks with varying data distributions and time shifts. This paper focuses on the language adaptability of LLMs through CFT. We study a two-phase CFT process in which an English-only end-to-end fine-tuned LLM from Phase 1 (predominantly Task Ability) is sequentially fine-tuned on a multilingual dataset -- comprising task data in new languages -- in Phase 2 (predominantly Language Ability). We observe that the ``similarity'' of Phase 2 tasks with Phase 1 determines the LLM's adaptability. For similar phase-wise datasets, the LLM after Phase 2 does not show deterioration in task ability. In contrast, when the phase-wise datasets are not similar, the LLM's task ability deteriorates. We test our hypothesis on the open-source \mis\ and \llm\ models with multiple phase-wise dataset pairs. To address the deterioration, we analyze tailored variants of two CFT methods: layer freezing and generative replay. Our findings demonstrate their effectiveness in enhancing the language ability of LLMs while preserving task performance, in comparison to relevant baselines.