arXiv subjects

Anurag Acharya

Publications and source records attributed to Anurag Acharya.

17 recordsLinked to original sources

arXiv2026

SCICONVBENCH: Benchmarking LLMs on Multi-Turn Clarification for Task Formulation in Computational Science

Large Language Models (LLMs) are increasingly deployed as scientific AI as- sistants, and a growing body of benchmarks evaluates their capabilities across knowledge retrieval, reasoning, code generation, and tool use. These evaluations, however, typically assume the scientific problem is already well-posed, whereas practical scientific assistance often begins with an ill-posed user request that must be refined through dialogue before any computation, analysis, or experiment can be carried out reliably. We introduce SCICONVBENCH, a benchmark for multi- turn clarification in scientific task formulation across four computational science problem domains: fluid mechanics, solid mechanics, materials science, and par- tial differential equations (PDEs). SCICONVBENCH targets two complementary capabilities: eliciting missing information (disambiguation) and detecting and correcting erroneous requests containing internally contradictory information (in- consistency resolution). Our benchmark pairs a structured task ontology with a rubric-based evaluation framework, enabling systematic measurement of LLM per- formance across three dimensions: clarification behavior, conversational grounding, and final-specification fidelity. Current frontier models perform relatively well on inconsistency resolution, but even the best model resolves only 52.7% of the disambiguation cases in fluid mechanics. We further find that frontier LLMs fre- quently make silent assumptions and perform implicit specification repairs that are not grounded in the conversation with users. SCICONVBENCH establishes a foundation for evaluating the upstream conversational reasoning that a reliable computational science assistant requires. The code and data can be found at https://github.com/csml-rpi/SciConvBench.

cs.AI↗

arXiv2026

Evaluating Memory Condensation Strategies for Coding Agents in Data-Driven Scientific Discovery

Coding agents accumulate extensive context during long-running tasks, yet fixed context windows force practitioners to choose between truncation and task failure. While numerous memory condensation strategies have been proposed, from simple sliding windows to LLM-generated summaries, no systematic comparison exists to guide strategy selection, especially in scientific discovery tasks. We evaluate eight memory condensation strategies using GPT-4o on sixty DiscoveryBench tasks spanning six scientific domains (480 total evaluations). We find that no condenser significantly alters hypothesis quality, while LLM-based condensers increase token costs by 24-94 percent, and masking tool-call outputs achieves an 8.6 percent net savings. We also observe that the optimal condenser for data-driven scientific discovery varies by scientific domain and task length.

cs.LG↗

arXiv2026

CFDLLMBench: A Benchmark Suite for Evaluating Large Language Models in Computational Fluid Dynamics

Large Language Models (LLMs) have demonstrated strong performance across general NLP tasks, but their utility in automating numerical experiments of complex physical system -- a critical and labor-intensive component -- remains underexplored. As the major workhorse of computational science over the past decades, Computational Fluid Dynamics (CFD) offers a uniquely challenging testbed for evaluating the scientific capabilities of LLMs. We introduce CFDLLMBench, a benchmark suite comprising three complementary components -- CFDQuery, CFDCodeBench, and FoamBench -- designed to holistically evaluate LLM performance across three key competencies: graduate-level CFD knowledge, numerical and physical reasoning of CFD, and context-dependent implementation of CFD workflows. Grounded in real-world CFD practices, our benchmark combines a detailed task taxonomy with a rigorous evaluation framework to deliver reproducible results and quantify LLM performance across code executability, solution accuracy, and numerical convergence behavior. CFDLLMBench establishes a solid foundation for the development and evaluation of LLM-driven automation of numerical experiments for complex physical systems. Code and data are available at https://github.com/NREL-Theseus/cfdllmbench/.

cs.CL↗

arXiv2026

A Cloud-based Multi-Agentic Workflow for Science

As Large Language Models (LLMs) become ubiquitous across various scientific domains, their lack of ability to perform complex tasks like running simulations or to make complex decisions limits their utility. LLM-based agents bridge this gap due to their ability to call external resources and tools and thus are now rapidly gaining popularity. However, coming up with a workflow that can balance the models, cloud providers, and external resources is very challenging, making implementing an agentic system more of a hindrance than a help. In this work, we present a domain-agnostic, model-independent workflow for an agentic framework that can act as a scientific assistant while being run entirely on cloud. Built with a supervisor agent marshaling an array of agents with individual capabilities, our framework brings together straightforward tasks like literature review and data analysis with more complex ones like simulation runs. We describe the framework here in full, including a proof-of-concept system we built to accelerate the study of Catalysts, which is highly important in the field of Chemistry and Material Science. We report the cost to operate and use this framework, including the breakdown of the cost by services use. We also evaluate our system on a custom-curated synthetic benchmark and a popular Chemistry benchmark, and also perform expert validation of the system. The results show that our system is able to route the task to the correct agent 90% of the time and successfully complete the assigned task 97.5% of the time for the synthetic tasks and 91% of the time for real-world tasks, while still achieving better or comparable accuracy to most frontier models, showing that this is a viable framework for other scientific domains to replicate.

cs.CL↗

arXiv2025

Evaluating the Robustness of Dense Retrievers in Interdisciplinary Domains

Evaluation benchmark characteristics may distort the true benefits of domain adaptation in retrieval models. This creates misleading assessments that influence deployment decisions in specialized domains. We show that two benchmarks with drastically different features such as topic diversity, boundary overlap, and semantic complexity can influence the perceived benefits of fine-tuning. Using environmental regulatory document retrieval as a case study, we fine-tune ColBERTv2 model on Environmental Impact Statements (EIS) from federal agencies. We evaluate these models across two benchmarks with different semantic structures. Our findings reveal that identical domain adaptation approaches show very different perceived benefits depending on evaluation methodology. On one benchmark, with clearly separated topic boundaries, domain adaptation shows small improvements (maximum 0.61% NDCG gain). However, on the other benchmark with overlapping semantic structures, the same models demonstrate large improvements (up to 2.22% NDCG gain), a 3.6-fold difference in the performance benefit. We compare these benchmarks through topic diversity metrics, finding that the higher-performing benchmark shows 11% higher average cosine distances between contexts and 23% lower silhouette scores, directly contributing to the observed performance difference. These results demonstrate that benchmark selection strongly determines assessments of retrieval system effectiveness in specialized domains. Evaluation frameworks with well-separated topics regularly underestimate domain adaptation benefits, while those with overlapping semantic boundaries reveal improvements that better reflect real-world regulatory document complexity. Our findings have important implications for developing and deploying AI systems for interdisciplinary domains that integrate multiple topics.

cs.IR↗

arXiv2025

Benchmarking LLMs for Environmental Review and Permitting

The National Environment Policy Act (NEPA) stands as a foundational piece of environmental legislation in the United States, requiring federal agencies to consider the environmental impacts of their proposed actions. The primary mechanism for achieving this is through the preparation of Environmental Assessments (EAs) and, for significant impacts, comprehensive Environmental Impact Statements (EIS). Large Language Model (LLM)s' effectiveness in specialized domains like NEPA remains untested for adoption in federal decision-making processes. To address this gap, we present NEPA Question and Answering Dataset (NEPAQuAD), the first comprehensive benchmark derived from EIS documents, along with a modular and transparent evaluation pipeline, MAPLE, to assess LLM performance on NEPA-focused regulatory reasoning tasks. Our benchmark leverages actual EIS documents to create diverse question types, ranging from factual to complex problem-solving ones. We built a modular and transparent evaluation pipeline to test both closed- and open-source models in zero-shot or context-driven QA benchmarks. We evaluate five state-of-the-art LLMs using our framework to assess both their prior knowledge and their ability to process NEPA-specific information. The experimental results reveal that all the models consistently achieve their highest performance when provided with the gold passage as context. While comparing the other context-driven approaches for each model, Retrieval Augmented Generation (RAG)-based approaches substantially outperform PDF document contexts, indicating that neither model is well suited for long-context question-answering tasks. Our analysis suggests that NEPA-focused regulatory reasoning tasks pose a significant challenge for LLMs, particularly in terms of understanding the complex semantics and effectively processing the lengthy regulatory documents.

cs.CL↗

arXiv2025

WeQA: A Benchmark for Retrieval Augmented Generation in Wind Energy Domain

Wind energy project assessments present significant challenges for decision-makers, who must navigate and synthesize hundreds of pages of environmental and scientific documentation. These documents often span different regions and project scales, covering multiple domains of expertise. This process traditionally demands immense time and specialized knowledge from decision-makers. The advent of Large Language Models (LLM) and Retrieval Augmented Generation (RAG) approaches offer a transformative solution, enabling rapid, accurate cross-document information retrieval and synthesis. As the landscape of Natural Language Processing (NLP) and text generation continues to evolve, benchmarking becomes essential to evaluate and compare the performance of different RAG-based LLMs. In this paper, we present a comprehensive framework to generate a domain relevant RAG benchmark. Our framework is based on automatic question-answer generation with Human (domain experts)-AI (LLM) teaming. As a case study, we demonstrate the framework by introducing WeQA, a first-of-its-kind benchmark on the wind energy domain which comprises of multiple scientific documents/reports related to environmental aspects of wind energy projects. Our framework systematically evaluates RAG performance using diverse metrics and multiple question types with varying complexity level, providing a foundation for rigorous assessment of RAG-based systems in complex scientific domains and enabling researchers to identify areas for improvement in domain-specific applications.

cs.CL↗

arXiv2024

DISHONEST: Dissecting misInformation Spread using Homogeneous sOcial NEtworks and Semantic Topic classification

The emergence of the COVID-19 pandemic resulted in a significant rise in the spread of misinformation on online platforms such as Twitter. Oftentimes this growth is blamed on the idea of the "echo chamber." However, the behavior said to characterize these echo chambers exists in two dimensions. The first is in a user's social interactions, where they are said to stick with the same clique of like-minded users. The second is in the content of their posts, where they are said to repeatedly espouse homogeneous ideas. In this study, we link the two by using Twitter's network of retweets to study social interactions and topic modeling to study tweet content. In order to measure the diversity of a user's interactions over time, we develop a novel metric to track the speed at which they travel through the social network. The application of these analysis methods to misinformation-focused data from the pandemic demonstrates correlation between social behavior and tweet content. We believe this correlation supports the common intuition about how antisocial users behave, and further suggests that it holds even in subcommunities already rife with misinformation.

cs.SI↗

arXiv2024

Exploring the Benefits of Domain-Pretraining of Generative Large Language Models for Chemistry

A proliferation of Large Language Models (the GPT series, BLOOM, LLaMA, and more) are driving forward novel development of multipurpose AI for a variety of tasks, particularly natural language processing (NLP) tasks. These models demonstrate strong performance on a range of tasks; however, there has been evidence of brittleness when applied to more niche or narrow domains where hallucinations or fluent but incorrect responses reduce performance. Given the complex nature of scientific domains, it is prudent to investigate the trade-offs of leveraging off-the-shelf versus more targeted foundation models for scientific domains. In this work, we examine the benefits of in-domain pre-training for a given scientific domain, chemistry, and compare these to open-source, off-the-shelf models with zero-shot and few-shot prompting. Our results show that not only do in-domain base models perform reasonably well on in-domain tasks in a zero-shot setting but that further adaptation using instruction fine-tuning yields impressive performance on chemistry-specific tasks such as named entity recognition and molecular formula generation.

cs.CL↗

arXiv2023

ATLANTIC: Structure-Aware Retrieval-Augmented Language Model for Interdisciplinary Science

Large language models record impressive performance on many natural language processing tasks. However, their knowledge capacity is limited to the pretraining corpus. Retrieval augmentation offers an effective solution by retrieving context from external knowledge sources to complement the language model. However, existing retrieval augmentation techniques ignore the structural relationships between these documents. Furthermore, retrieval models are not explored much in scientific tasks, especially in regard to the faithfulness of retrieved documents. In this paper, we propose a novel structure-aware retrieval augmented language model that accommodates document structure during retrieval augmentation. We create a heterogeneous document graph capturing multiple types of relationships (e.g., citation, co-authorship, etc.) that connect documents from more than 15 scientific disciplines (e.g., Physics, Medicine, Chemistry, etc.). We train a graph neural network on the curated document graph to act as a structural encoder for the corresponding passages retrieved during the model pretraining. Particularly, along with text embeddings of the retrieved passages, we obtain structural embeddings of the documents (passages) and fuse them together before feeding them to the language model. We evaluate our model extensively on various scientific benchmarks that include science question-answering and scientific document classification tasks. Experimental results demonstrate that structure-aware retrieval improves retrieving more coherent, faithful and contextually relevant passages, while showing a comparable performance in the overall accuracy.

cs.CL↗

arXiv2023

Empirical evaluation of Uncertainty Quantification in Retrieval-Augmented Language Models for Science

Large language models (LLMs) have shown remarkable achievements in natural language processing tasks, producing high-quality outputs. However, LLMs still exhibit limitations, including the generation of factually incorrect information. In safety-critical applications, it is important to assess the confidence of LLM-generated content to make informed decisions. Retrieval Augmented Language Models (RALMs) is relatively a new area of research in NLP. RALMs offer potential benefits for scientific NLP tasks, as retrieved documents, can serve as evidence to support model-generated content. This inclusion of evidence enhances trustworthiness, as users can verify and explore the retrieved documents to validate model outputs. Quantifying uncertainty in RALM generations further improves trustworthiness, with retrieved text and confidence scores contributing to a comprehensive and reliable model for scientific applications. However, there is limited to no research on UQ for RALMs, particularly in scientific contexts. This study aims to address this gap by conducting a comprehensive evaluation of UQ in RALMs, focusing on scientific tasks. This research investigates how uncertainty scores vary when scientific knowledge is incorporated as pretraining and retrieval data and explores the relationship between uncertainty scores and the accuracy of model-generated outputs. We observe that an existing RALM finetuned with scientific knowledge as the retrieval data tends to be more confident in generating predictions compared to the model pretrained only with scientific knowledge. We also found that RALMs are overconfident in their predictions, making inaccurate predictions more confidently than accurate ones. Scientific knowledge provided either as pretraining or retrieval corpus does not help alleviate this issue. We released our code, data and dashboards at https://github.com/pnnl/EXPERT2.

cs.CL↗

arXiv2023

Evaluating the Effectiveness of Retrieval-Augmented Large Language Models in Scientific Document Reasoning

Despite the dramatic progress in Large Language Model (LLM) development, LLMs often provide seemingly plausible but not factual information, often referred to as hallucinations. Retrieval-augmented LLMs provide a non-parametric approach to solve these issues by retrieving relevant information from external data sources and augment the training process. These models help to trace evidence from an externally provided knowledge base allowing the model predictions to be better interpreted and verified. In this work, we critically evaluate these models in their ability to perform in scientific document reasoning tasks. To this end, we tuned multiple such model variants with science-focused instructions and evaluated them on a scientific document reasoning benchmark for the usefulness of the retrieved document passages. Our findings suggest that models justify predictions in science tasks with fabricated evidence and leveraging scientific corpus as pretraining data does not alleviate the risk of evidence fabrication.

cs.CL↗

arXiv2023

NuclearQA: A Human-Made Benchmark for Language Models for the Nuclear Domain

As LLMs have become increasingly popular, they have been used in almost every field. But as the application for LLMs expands from generic fields to narrow, focused science domains, there exists an ever-increasing gap in ways to evaluate their efficacy in those fields. For the benchmarks that do exist, a lot of them focus on questions that don't require proper understanding of the subject in question. In this paper, we present NuclearQA, a human-made benchmark of 100 questions to evaluate language models in the nuclear domain, consisting of a varying collection of questions that have been specifically designed by experts to test the abilities of language models. We detail our approach and show how the mix of several types of questions makes our benchmark uniquely capable of evaluating models in the nuclear domain. We also present our own evaluation metric for assessing LLM's performances due to the limitations of existing ones. Our experiments on state-of-the-art models suggest that even the best LLMs perform less than satisfactorily on our benchmark, demonstrating the scientific knowledge gap of existing LLMs.

cs.CL↗

arXiv2022

Finding Trolls Under Bridges: Preliminary Work on a Motif Detector

Motifs are distinctive recurring elements found in folklore that have significance as communicative devices in news, literature, press releases, and propaganda. Motifs concisely imply a large constellation of culturally-relevant information, and their broad usage suggests their cognitive importance as touchstones of cultural knowledge, making their detection a worthy step toward culturally-aware natural language processing tasks. Until now, folklorists and others interested in motifs have only extracted motifs from narratives manually. We present a preliminary report on the development of a system for automatically detecting motifs. We briefly describe an annotation effort to produce data for training motif detection, which is on-going. We describe our in-progress architecture in detail, which aims to capture, in part, how people determine whether or not a motif candidate is being used in a motific way. This description includes a test of an off-the-shelf metaphor detector as a feature for motif detection, which achieves a F1 of 0.35 on motifs and a macro-average F1 of 0.21 across four categories which we assign to motif candidates.

cs.AI↗

arXiv2020

Towards an Atlas of Cultural Commonsense for Machine Reasoning

Existing commonsense reasoning datasets for AI and NLP tasks fail to address an important aspect of human life: cultural differences. We introduce an approach that extends prior work on crowdsourcing commonsense knowledge by incorporating differences in knowledge that are attributable to cultural or national groups. We demonstrate the technique by collecting commonsense knowledge that surrounds six fairly universal rituals -- birth, coming-of-age, marriage, funerals, new year, and birthdays -- across two national groups: the United States and India. Our study expands the different types of relationships identified by existing work in the field of commonsense reasoning for commonplace events, and uses these new types to gather information that distinguish the identity of the groups providing the knowledge. It also moves us a step closer towards building a machine that doesn't assume a rigid framework of universal (and likely Western-biased) commonsense knowledge, but rather has the ability to reason in a contextually and culturally sensitive way. Our hope is that cultural knowledge of this sort will lead to more human-like performance in NLP tasks such as question answering (QA) and text understanding and generation.

cs.AI↗

arXiv2014

On the Shoulders of Giants: The Growing Impact of Older Articles

In this paper, we examine the evolution of the impact of older scholarly articles. We attempt to answer four questions. First, how often are older articles cited and how has this changed over time. Second, how does the impact of older articles vary across different research fields. Third, is the change in the impact of older articles accelerating or slowing down. Fourth, are these trends different for much older articles. To answer these questions, we studied citations from articles published in 1990-2013. We computed the fraction of citations to older articles from articles published each year as the measure of impact. We considered articles that were published at least 10 years before the citing article as older articles. We computed these numbers for 261 subject categories and 9 broad areas of research. Finally, we repeated the computation for two other definitions of older articles, 15 years and older and 20 years and older. There are three conclusions from our study. First, the impact of older articles has grown substantially over 1990-2013. In 2013, 36% of citations were to articles that are at least 10 years old; this fraction has grown 28% since 1990. The fraction of older citations increased over 1990-2013 for 7 out of 9 broad areas and 231 out of 261 subject categories. Second, the increase over the second half (2002-2013) was double the increase in the first half (1990-2001). Third, the trend of a growing impact of older articles also holds for even older articles. In 2013, 21% of citations were to articles >= 15 years old with an increase of 30% since 1990 and 13% of citations were to articles >= 20 years old with an increase of 36%. Now that finding and reading relevant older articles is about as easy as finding and reading recently published articles, significant advances aren't getting lost on the shelves and are influencing work worldwide for years after.

cs.DL↗

arXiv2014

Rise of the Rest: The Growing Impact of Non-Elite Journals

In this paper, we examine the evolution of the impact of non-elite journals. We attempt to answer two questions. First, what fraction of the top-cited articles are published in non-elite journals and how has this changed over time. Second, what fraction of the total citations are to non-elite journals and how has this changed over time. We studied citations to articles published in 1995-2013. We computed the 10 most-cited journals and the 1000 most-cited articles each year for all 261 subject categories in Scholar Metrics. We marked the 10 most-cited journals in a category as the elite journals for the category and the rest as non-elite. There are two conclusions from our study. First, the fraction of top-cited articles published in non-elite journals increased steadily over 1995-2013. While the elite journals still publish a substantial fraction of high-impact articles, many more authors of well-regarded papers in diverse research fields are choosing other venues. The number of top-1000 papers published in non-elite journals for the representative subject category went from 149 in 1995 to 245 in 2013, a growth of 64%. Looking at broad research areas, 4 out of 9 areas saw at least one-third of the top-cited articles published in non-elite journals in 2013. For 6 out of 9 areas, the fraction of top-cited papers published in non-elite journals for the representative subject category grew by 45% or more. Second, now that finding and reading relevant articles in non-elite journals is about as easy as finding and reading articles in elite journals, researchers are increasingly building on and citing work published everywhere. Considering citations to all articles, the percentage of citations to articles in non-elite journals went from 27% in 1995 to 47% in 2013. Six out of nine broad areas had at least 50% of citations going to articles published in non-elite journals in 2013.

cs.DL↗