Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this process. We explore the potential of LLMs to generate viable hypotheses that, once validated, can expedite materials discovery. Collaborating with materials science experts, we curated a novel dataset from recent journal publications, featuring real-world goals, constraints, and methods for designing real-world applications. Using this dataset, we test LLM-based agents that generate hypotheses for achieving given goals under specific constraints. To assess the relevance and quality of these hypotheses, we propose a novel scalable evaluation metric that emulates the process a materials scientist would use to evaluate a hypothesis critically. Our curated dataset, proposed method, and evaluation framework aim to advance future research in accelerating materials discovery and design with LLMs.

Reasoning abilities of LLMs have been a key focus in recent years. One challenging reasoning domain with interesting nuances is legal reasoning, which requires careful application of rules, and precedents while balancing deductive and analogical reasoning, and conflicts between rules. Although there have been a few works on using LLMs for legal reasoning, their focus has been on overall accuracy. In this paper, we dig deeper to do a step-by-step analysis and figure out where they commit errors. We use the college-level Multiple Choice Question-Answering (MCQA) task from the \textit{Civil Procedure} dataset and propose a new error taxonomy derived from initial manual analysis of reasoning chains with respect to several LLMs, including two objective measures: soundness and correctness scores. We then develop an LLM-based automated evaluation framework to identify reasoning errors and evaluate the performance of LLMs. The computation of soundness and correctness on the dataset using the auto-evaluator framework reveals several interesting insights. Furthermore, we show that incorporating the error taxonomy as feedback in popular prompting techniques marginally increases LLM performance. Our work will also serve as an evaluation framework that can be used in detailed error analysis of reasoning chains for logic-intensive complex tasks.

Large Language Models (LLMs) have achieved remarkable performance across a wide variety of natural language tasks. However, they have been shown to suffer from a critical limitation pertinent to 'hallucination' in their output. Recent research has focused on investigating and addressing this problem for a variety of tasks such as biography generation, question answering, abstractive summarization, and dialogue generation. However, the crucial aspect pertaining to 'negation' has remained considerably underexplored. Negation is important because it adds depth and nuance to the understanding of language and is also crucial for logical reasoning and inference. In this work, we address the above limitation and particularly focus on studying the impact of negation in LLM hallucinations. Specifically, we study four tasks with negation: 'false premise completion', 'constrained fact generation', 'multiple choice question answering', and 'fact generation'. We show that open-source state-of-the-art LLMs such as LLaMA-2-chat, Vicuna, and Orca-2 hallucinate considerably on all these tasks involving negation which underlines a critical shortcoming of these models. Addressing this problem, we further study numerous strategies to mitigate these hallucinations and demonstrate their impact.