LLM-based tool agents offer natural language interfaces, enabling users to seamlessly interact with computing services. While REST APIs are valuable resources for building such agents, they must first be transformed into AI-compatible tools. Automatically generating AI-compatible tools from REST API documents can greatly streamline tool agent development and minimize user learning curves. However, API documentation often suffers from a lack of standardization, inconsistent schemas, and incomplete information. To address these issues, we developed \textbf{ToolFactory}, an open-source pipeline for automating tool generation from unstructured API documents. To enhance the reliability of the developed tools, we implemented an evaluation method to diagnose errors. Furthermore, we built a knowledge base of verified tools, which we leveraged to infer missing information from poorly documented APIs. We developed the API Extraction Benchmark, comprising 167 API documents and 744 endpoints in various formats, and designed a JSON schema to annotate them. This annotated dataset was utilized to train and validate ToolFactory. The experimental results highlight the effectiveness of ToolFactory. We also demonstrated ToolFactory by creating a domain-specific AI agent for glycomaterials research. ToolFactory exhibits significant potential for facilitating the seamless integration of scientific REST APIs into AI workflows.

A Retrieval-Augmented Generation (RAG) model powered by a large language model (LLM) provides a faster and more cost-effective solution for adapting to new data and knowledge. It also delivers more specialized responses compared to pre-trained LLMs. However, most existing approaches rely on retrieving prefix-sized chunks as references to support question-answering (Q/A). This approach is often deployed to address information needs at a single level of abstraction, as it struggles to generate answers across multiple levels of abstraction. In an RAG setting, while LLMs can summarize and answer questions effectively when provided with sufficient details, retrieving excessive information often leads to the 'lost in the middle' problem and exceeds token limitations. We propose a novel RAG approach that uses chunks of multiple abstraction levels (MAL), including multi-sentence-level, paragraph-level, section-level, and document-level. The effectiveness of our approach is demonstrated in an under-explored scientific domain of Glycoscience. Compared to traditional single-level RAG approaches, our approach improves AI evaluated answer correctness of Q/A by 25.739\% on Glyco-related papers.

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.

Robust Markov Decision Processes (RMDPs) have received significant research interest, offering an alternative to standard Markov Decision Processes (MDPs) that often assume fixed transition probabilities. RMDPs address this by optimizing for the worst-case scenarios within ambiguity sets. While earlier studies on RMDPs have largely centered on risk-neutral reinforcement learning (RL), with the goal of minimizing expected total discounted costs, in this paper, we analyze the robustness of CVaR-based risk-sensitive RL under RMDP. Firstly, we consider predetermined ambiguity sets. Based on the coherency of CVaR, we establish a connection between robustness and risk sensitivity, thus, techniques in risk-sensitive RL can be adopted to solve the proposed problem. Furthermore, motivated by the existence of decision-dependent uncertainty in real-world problems, we study problems with state-action-dependent ambiguity sets. To solve this, we define a new risk measure named NCVaR and build the equivalence of NCVaR optimization and robust CVaR optimization. We further propose value iteration algorithms and validate our approach in simulation experiments.