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To enhance large language models (LLMs) for chemistry problem solving, several LLM-based agents augmented with tools have been proposed, such as ChemCrow and Coscientist. However, their evaluations are narrow in scope, leaving a large gap in understanding the benefits of tools across diverse chemistry tasks. To bridge this gap, we develop ChemAgent, an enhanced chemistry agent over ChemCrow, and conduct a comprehensive evaluation of its performance on both specialized chemistry tasks and general chemistry questions. Surprisingly, ChemAgent does not consistently outperform its base LLMs without tools. Our error analysis with a chemistry expert suggests that: For specialized chemistry tasks, such as synthesis prediction, we should augment agents with specialized tools; however, for general chemistry questions like those in exams, agents&#39; ability to reason correctly with chemistry knowledge matters more, and tool augmentation does not always help.

NAACL 2025

Tooling or Not Tooling? The Impact of Tools on Language Agents for Chemistry Problem Solving

tool use

tool-augmented llms

math qa

llms

chemistry

agent

reasoning

clinical nlp

The 2020 AAPT Virtual Summer Meeting brought together physics educators from around the globe to learn about the latest in physics theory, research methodology and education from leaders in their field. The program featured plenary speakers, sessions, workshops and many special activities.

For more information please visit the 2020 AAPT Virtual Summer Meeting page at: https://www.aapt.org/Conferences/SM2020/index.cfm.


AAPT SM 20

The 2020 AAPT Virtual Summer Meeting brought together physics educators from around the globe to learn about the latest in physics theory, research methodology and education from leaders in their field. 

To enhance large language models (LLMs) for chemistry problem solving, several LLM-based agents augmented with tools have been proposed, such as ChemCrow and Coscientist. However, their evaluations are narrow in scope, leaving a large gap in understanding the benefits of tools across diverse chemistry tasks. To bridge this gap, we develop ChemAgent, an enhanced chemistry agent over ChemCrow, and conduct a comprehensive evaluation of its performance on both specialized chemistry tasks and general chemistry questions. Surprisingly, ChemAgent does not consistently outperform its base LLMs without tools. Our error analysis with a chemistry expert suggests that: For specialized chemistry tasks, such as synthesis prediction, we should augment agents with specialized tools; however, for general chemistry questions like those in exams, agents' ability to reason correctly with chemistry knowledge matters more, and tool augmentation does not always help.

poster

### Welcome to 2025 Annual Conference of the Nations of the Americas Chapter of the Association for Computational Linguistics

Welcome to the 2025 meeting of the Nations of the Americas Chapter of the Association for Computational Linguistics! I am proud to help organize the first NAACL conference to carry the new name of our organization, one that emphasizes inclusion for all of the Americas. I am also pleased to welcome you to Albuquerque, New Mexico, a state whose unique blend of cultural influences will make for an excellent backdrop for NAACL 2025, especially with this year’s special theme on NLP in a Multicultural World. 
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Welcome to 2025 Annual Conference of the Nations of the Americas Chapter of the Association for Computational Linguistics

External tools help large language models succeed at tasks where they would otherwise typically fail. In existing frameworks, choosing tools at test time relies on naive greedy decoding, regardless of whether the model has been fine-tuned on tool-annotated data or prompted with in-context examples. In contrast, we find that gathering and choosing among a suitable set of candidate tools has greater potential to lead to an optimal selection. We present Tool selECTion via meta-reasONing (TECTON), a two-phase system that first *reasons* over a task and outputs candidate tools using a custom fine-tuned language modelling head. Then, with the custom head disabled, it *meta-reasons* (i.e., it reasons over the previous reasoning process) to make a final choice. We show that TECTON results in substantial gains—both in-distribution and out-of-distribution—on a range of math reasoning datasets.

Meta-Reasoning Improves Tool Use in Large Language Models

Adversarial datasets should validate AI robustness by providing samples on which humans perform well, but models do not. However, as models evolve, datasets can become obsolete. Measuring whether a dataset remains adversarial is hindered by the lack of a standardized metric for measuring adversarialness. We propose ADVSCORE, a human-grounded evaluation metric that assesses a dataset's adversarialness by capturing models' and humans' varying abilities, while also identifying poor examples. We then use ADVSCORE to motivate a new dataset creation pipeline for realistic and high-quality adversarial samples, enabling us to collect an adversarial question answering (QA) dataset, ADVQA. We apply ADVSCORE using 9,347 human responses and ten language models' predictions to track model improvement over five years (2020–2024). ADVSCORE thus provides guidance for achieving robustness comparable with human capabilities. Furthermore, it helps determine to what extent adversarial datasets continue to pose challenges, ensuring that, rather than reflecting outdated or overly artificial difficulties, they effectively test model capabilities.

Is your benchmark truly adversarial? AdvScore: Evaluating Human-Grounded Adversarialness

In-context Learning (ICL) has become the primary method for performing natural language tasks with Large Language Models (LLMs). The knowledge acquired during pre-training is crucial for this few-shot capability, providing the model with task priors. However, recent studies have shown that ICL predominantly relies on retrieving task priors rather than ''learning'' to perform tasks. This limitation is particularly evident in complex subjective domains such as emotion and morality, where priors significantly influence posterior predictions. In this work, we examine whether this is the result of the aggregation used in corresponding datasets, where trying to combine low-agreement, disparate annotations might lead to annotation artifacts that create detrimental noise in the prompt. Moreover, we evaluate the posterior bias towards certain annotators by grounding our study in appropriate, quantitative measures of LLM priors. Our results indicate that aggregation is a confounding factor in the modeling of subjective tasks, and advocate focusing on modeling individuals instead. However, aggregation does not explain the entire gap between ICL and the state of the art, meaning other factors in such tasks also account for the observed phenomena. Finally, by rigorously studying annotator-level labels, we find that it is possible for minority annotators to both better align with LLMs and have their perspectives further amplified.

Aggregation Artifacts in Subjective Tasks Collapse Large Language Models' Posteriors

Conventional algorithms for training language models (LMs) with human feedback rely on preferences that are assumed to account for an ''average'' user, disregarding subjectivity and finer-grained variations. Recent studies have raised concerns that aggregating such diverse and often contradictory human feedback to finetune models results in generic models that generate outputs not preferred by many user groups, as they tend to average out styles and norms. To address this issue, we draw inspiration from recommendation systems and propose ComPO, a method to personalize preference optimization in LMs by contextualizing the probability distribution of model outputs with the preference provider. Focusing on group-level preferences rather than individuals, we collect and release ComPRed, a question answering dataset with community-level preferences from Reddit. This dataset facilitates studying diversity in preferences without incurring privacy concerns associated with individual feedback. Our experiments reveal that conditioning language models on a community identifier (i.e., subreddit name) during preference tuning substantially enhances model performance. Conversely, replacing this context with random subreddit identifiers significantly diminishes performance, highlighting the effectiveness of our approach in tailoring responses to communities' preferences.

ComPO: Community Preferences for Language Model Personalization

Human judgments are inherently subjective and are actively affected by personal traits such as gender and ethnicity. While Large Language Models (LLMs) are widely used to simulate human responses across diverse contexts, their ability to account for demographic differences in subjective tasks remains uncertain. In this study, leveraging the POPQUORN dataset, we evaluate nine popular LLMs on their ability to understand demographic differences in two subjective judgment tasks: politeness and offensiveness. We find that in zero-shot settings, most models’ predictions for both tasks align more closely with labels from White participants than those from Asian or Black participants, while only a minor gender bias favoring women appears in the politeness task. Furthermore, sociodemographic prompting does not consistently improve and, in some cases, worsens LLMs’ ability to perceive language from specific sub-populations. These findings highlight potential demographic biases in LLMs when performing subjective judgment tasks and underscore the limitations of sociodemographic prompting as a strategy to achieve pluralistic alignment. Code and data are available at: https://github.com/Jiaxin-Pei/ LLM-as-Subjective-Judge.

Sociodemographic Prompting is Not Yet an Effective Approach for Simulating Subjective Judgments with LLMs

While NLP models often seek to capture cognitive states via language, the validity of predicted states is determined by comparing them to annotations created without access the cognitive states of the authors. In behavioral sciences, cognitive states are instead measured via experiments. Here, we introduce an experiment-based framework for evaluating language-based cognitive style models against human behavior. We explore the phenomenon of decision making, and its relationship to the linguistic style of an individual talking about a recent decision they made. The participants then follow a classical decision-making experiment that captures their cognitive style, determined by how preferences change during a decision exercise. We find that language features, intended to capture cognitive style, can predict participants' decision style with moderate-to-high accuracy (AUC ~ 0.8), demonstrating that cognitive style can be partly captured and revealed by discourse patterns.

Capturing Human Cognitive Styles with Language: Towards an Experimental Evaluation Paradigm

Human evaluations lay at the heart of evaluations within the field of Natural Language Processing (NLP). Seen as the ''golden standard'' of evaluations, questions are being asked on whether these evaluations are both reproducible and repeatable. One overlooked aspect is the design choices made by researchers when designing user interfaces (UIs). In this paper, four UIs used in past NLP human evaluations are assessed by UX experts, based on standardized human-centered interaction principles. Building on these insights, we derive several recommendations that the NLP community should apply when designing UIs, to enable more consistent human evaluation responses.

Lessons from a User Experience Evaluation of NLP Interfaces

Drug discovery (DD) has tremendously contributed to maintaining and improving public health. Hypothesizing that inhibiting protein misfolding can slow disease progression, researchers focus on target identification (Target ID) to find protein structures for drug binding. While Large Language Models (LLMs) and Retrieval-Augmented Generation (RAG) frameworks have accelerated drug discovery, integrating models into cohesive workflows remains challenging. We conducted a user study with drug discovery researchers to identify the applicability of LLMs and RAGs in Target ID. We identified two main findings: 1) an LLM should provide multiple Protein-Protein Interactions (PPIs) based on an initial protein and protein candidates that have a therapeutic impact; 2) the model must provide the PPI and relevant explanations for better understanding. Based on these observations, we identified three limitations on previous approaches for Target ID: 1) semantic ambiguity, 2) lack of explainability, and 3) short retrieval units. To address these issues, we propose GraPPI, a large-scale knowledge graph (KG)-based retrieve-divide-solve agent pipeline RAG framework to support large-scale PPI signaling pathway exploration in understanding therapeutic impacts by decomposing the analysis of entire PPI pathways into sub-tasks focused on the analysis of PPI edges.

GraPPI: A Retrieve-Divide-Solve GraphRAG Framework for Large-scale Protein-protein Interaction Exploration

Resume matching assesses the extent to which candidates qualify for jobs based on the content of resumes. This process increasingly uses natural language processing (NLP) techniques to automate parsing and rating tasks—saving time and effort. Large language models (LLMs) are increasingly used for this purpose—thus, we explore their capabilities for resume matching in an observational study. We compare zero-shot GPT-4 and human ratings for 736 resumes submitted to job openings from diverse fields using real-world evaluation criteria. We also study the effects of prompt engineering techniques on GPT-4 ratings and compare differences in GPT-4 and human ratings across racial and gender groups. Our results show: LLM scores correlate minorly with humans, suggesting they are not interchangeable; prompt engineering such as CoT improves the quality of LLM ratings; and LLM scores do not show larger group differences (i.e., bias) than humans. Our findings provide implications for LLM-based resume rating to promote more fair and NLP-based resume matching in a multicultural world.

Human and LLM-Based Resume Matching: An Observational Study

Large language models (LLMs) are increasingly used as automated judges to evaluate recommendation systems, search engines, and other subjective tasks, where relying on human evaluators can be costly, time-consuming, and unscalable. LLMs offer an efficient solution for continuous, automated evaluation. However, since the systems that are built and improved with these judgments are ultimately designed for human use, it is crucial that LLM judgments align closely with human evaluators to ensure such systems remain human-centered. On the other hand, aligning LLM judgments with human evaluators is challenging due to individual variability and biases in human judgments. We propose a simple yet effective framework to align LLM judgments with individual human evaluators or their aggregated judgments, without retraining or fine-tuning the LLM. Our approach learns a linear mapping between the LLM's outputs and human judgments, achieving over 142% average improvement in agreement across 29 tasks with only a small number of calibration examples used for training. Notably, our method works in zero-shot and few-shot settings, exceeds inter-human agreement on four out of six tasks, and enables smaller LLMs to achieve performance comparable to that of larger models.

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Meta-Reasoning Improves Tool Use in Large Language Models

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