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Jan 6

Perovskite-R1: A Domain-Specialized LLM for Intelligent Discovery of Precursor Additives and Experimental Design

Perovskite solar cells (PSCs) have rapidly emerged as a leading contender in next-generation photovoltaic technologies, owing to their exceptional power conversion efficiencies and advantageous material properties. Despite these advances, challenges such as long-term stability, environmental sustainability, and scalable manufacturing continue to hinder their commercialization. Precursor additive engineering has shown promise in addressing these issues by enhancing both the performance and durability of PSCs. However, the explosive growth of scientific literature and the complex interplay of materials, processes, and device architectures make it increasingly difficult for researchers to efficiently access, organize, and utilize domain knowledge in this rapidly evolving field. To address this gap, we introduce Perovskite-R1, a specialized large language model (LLM) with advanced reasoning capabilities tailored for the discovery and design of PSC precursor additives. By systematically mining and curating 1,232 high-quality scientific publications and integrating a comprehensive library of 33,269 candidate materials, we constructed a domain-specific instruction-tuning dataset using automated question-answer generation and chain-of-thought reasoning. Fine-tuning the QwQ-32B model on this dataset resulted in Perovskite-R1, which can intelligently synthesize literature insights and generate innovative and practical solutions for defect passivation and the selection of precursor additives. Experimental validation of several model-proposed strategies confirms their effectiveness in improving material stability and performance. Our work demonstrates the potential of domain-adapted LLMs in accelerating materials discovery and provides a closed-loop framework for intelligent, data-driven advancements in perovskite photovoltaic research.

  • 6 authors
·
Jul 22, 2025

Selective Self-to-Supervised Fine-Tuning for Generalization in Large Language Models

Fine-tuning Large Language Models (LLMs) on specific datasets is a common practice to improve performance on target tasks. However, this performance gain often leads to overfitting, where the model becomes too specialized in either the task or the characteristics of the training data, resulting in a loss of generalization. This paper introduces Selective Self-to-Supervised Fine-Tuning (S3FT), a fine-tuning approach that achieves better performance than the standard supervised fine-tuning (SFT) while improving generalization. S3FT leverages the existence of multiple valid responses to a query. By utilizing the model's correct responses, S3FT reduces model specialization during the fine-tuning stage. S3FT first identifies the correct model responses from the training set by deploying an appropriate judge. Then, it fine-tunes the model using the correct model responses and the gold response (or its paraphrase) for the remaining samples. The effectiveness of S3FT is demonstrated through experiments on mathematical reasoning, Python programming and reading comprehension tasks. The results show that standard SFT can lead to an average performance drop of up to 4.4 on multiple benchmarks, such as MMLU and TruthfulQA. In contrast, S3FT reduces this drop by half, i.e. 2.5, indicating better generalization capabilities than SFT while performing significantly better on the fine-tuning tasks.

  • 6 authors
·
Feb 12, 2025 2

Deduction under Perturbed Evidence: Probing Student Simulation Capabilities of Large Language Models

We explore whether Large Language Models (LLMs) are capable of logical reasoning with distorted facts, which we call Deduction under Perturbed Evidence (DUPE). DUPE presents a unique challenge to LLMs since they typically rely on their parameters, which encode mostly accurate information, to reason and make inferences. However, in DUPE, LLMs must reason over manipulated or falsified evidence present in their prompts, which can result in false conclusions that are valid only under the manipulated evidence. Our goal with DUPE is to determine whether LLMs can arrive at these false conclusions and identify whether the dominant factor influencing the deduction process is the encoded data in the parameters or the manipulated evidence in the prompts. To evaluate the DUPE capabilities of LLMs, we create a DUPEd version of the StrategyQA dataset, where facts are manipulated to reverse the answer to the question. Our findings show that even the most advanced GPT models struggle to reason on manipulated facts - showcasing poor DUPE skills - with accuracy dropping by 45% compared to the original dataset. We also investigate prompt settings inspired from student simulation models, which mitigate the accuracy drop to some extent. Our findings have practical implications for understanding the performance of LLMs in real-world applications such as student simulation models that involve reasoning over inaccurate information.

  • 2 authors
·
May 23, 2023

A Review on Large Language Models for Visual Analytics

This paper provides a comprehensive review of the integration of Large Language Models (LLMs) with visual analytics, addressing their foundational concepts, capabilities, and wide-ranging applications. It begins by outlining the theoretical underpinnings of visual analytics and the transformative potential of LLMs, specifically focusing on their roles in natural language understanding, natural language generation, dialogue systems, and text-to-media transformations. The review further investigates how the synergy between LLMs and visual analytics enhances data interpretation, visualization techniques, and interactive exploration capabilities. Key tools and platforms including LIDA, Chat2VIS, Julius AI, and Zoho Analytics, along with specialized multimodal models such as ChartLlama and CharXIV, are critically evaluated. The paper discusses their functionalities, strengths, and limitations in supporting data exploration, visualization enhancement, automated reporting, and insight extraction. The taxonomy of LLM tasks, ranging from natural language understanding (NLU), natural language generation (NLG), to dialogue systems and text-to-media transformations, is systematically explored. This review provides a SWOT analysis of integrating Large Language Models (LLMs) with visual analytics, highlighting strengths like accessibility and flexibility, weaknesses such as computational demands and biases, opportunities in multimodal integration and user collaboration, and threats including privacy concerns and skill degradation. It emphasizes addressing ethical considerations and methodological improvements for effective integration.

  • 2 authors
·
Mar 19, 2025

Pedagogical Alignment of Large Language Models

In this paper, we introduce the novel concept of pedagogically aligned Large Language Models (LLMs) that signifies a transformative shift in the application of LLMs within educational contexts. Rather than providing direct responses to user queries, pedagogically-aligned LLMs function as scaffolding tools, breaking complex problems into manageable subproblems and guiding students towards the final answer through constructive feedback and hints. The objective is to equip learners with problem-solving strategies that deepen their understanding and internalization of the subject matter. Previous research in this field has primarily applied the supervised finetuning approach without framing the objective as an alignment problem, hence not employing reinforcement learning through human feedback (RLHF) methods. This study reinterprets the narrative by viewing the task through the lens of alignment and demonstrates how RLHF methods emerge naturally as a superior alternative for aligning LLM behaviour. Building on this perspective, we propose a novel approach for constructing a reward dataset specifically designed for the pedagogical alignment of LLMs. We apply three state-of-the-art RLHF algorithms and find that they outperform SFT significantly. Our qualitative analyses across model differences and hyperparameter sensitivity further validate the superiority of RLHF over SFT. Also, our study sheds light on the potential of online feedback for enhancing the performance of pedagogically-aligned LLMs, thus providing valuable insights for the advancement of these models in educational settings.

  • 4 authors
·
Feb 7, 2024

Code Soliloquies for Accurate Calculations in Large Language Models

High-quality conversational datasets are integral to the successful development of Intelligent Tutoring Systems (ITS) that employ a Large Language Model (LLM) backend. These datasets, when used to fine-tune the LLM backend, significantly enhance the quality of interactions between students and ITS. A common strategy for developing these datasets involves generating synthetic student-teacher dialogues using advanced GPT-4 models. However, challenges arise when these dialogues demand complex calculations, common in subjects like physics. Despite its advanced capabilities, GPT-4's performance falls short in reliably handling even simple multiplication tasks, marking a significant limitation in its utility for these subjects. To address these challenges, this paper introduces an innovative stateful prompt design. Our approach generates a mock conversation between a student and a tutorbot, both roles simulated by GPT-4. Each student response triggers a soliloquy (an inner monologue) in the GPT-tutorbot, which assesses whether its response would necessitate calculations. If so, it proceeds to script the required code in Python and then uses the resulting output to construct its response to the student. Our approach notably enhances the quality of synthetic conversation datasets, especially for subjects that are calculation-intensive. Our findings show that our Higgs model -- a LLaMA finetuned with datasets generated through our novel stateful prompt design -- proficiently utilizes Python for computations. Consequently, finetuning with our datasets enriched with code soliloquies enhances not just the accuracy but also the computational reliability of Higgs' responses.

  • 6 authors
·
Sep 21, 2023

GAMA: A Large Audio-Language Model with Advanced Audio Understanding and Complex Reasoning Abilities

Perceiving and understanding non-speech sounds and non-verbal speech is essential to making decisions that help us interact with our surroundings. In this paper, we propose GAMA, a novel General-purpose Large Audio-Language Model (LALM) with Advanced Audio Understanding and Complex Reasoning Abilities. We build GAMA by integrating an LLM with multiple types of audio representations, including features from a custom Audio Q-Former, a multi-layer aggregator that aggregates features from multiple layers of an audio encoder. We fine-tune GAMA on a large-scale audio-language dataset, which augments it with audio understanding capabilities. Next, we propose CompA-R (Instruction-Tuning for Complex Audio Reasoning), a synthetically generated instruction-tuning (IT) dataset with instructions that require the model to perform complex reasoning on the input audio. We instruction-tune GAMA with CompA-R to endow it with complex reasoning abilities, where we further add a soft prompt as input with high-level semantic evidence by leveraging event tags of the input audio. Finally, we also propose CompA-R-test, a human-labeled evaluation dataset for evaluating the capabilities of LALMs on open-ended audio question-answering that requires complex reasoning. Through automated and expert human evaluations, we show that GAMA outperforms all other LALMs in literature on diverse audio understanding tasks by margins of 1%-84%. Further, GAMA IT-ed on CompA-R proves to be superior in its complex reasoning and instruction following capabilities.

  • 9 authors
·
Jun 17, 2024 1

MalAlgoQA: Pedagogical Evaluation of Counterfactual Reasoning in Large Language Models and Implications for AI in Education

This paper introduces MalAlgoQA, a novel dataset designed to evaluate the counterfactual reasoning capabilities of Large Language Models (LLMs) through a pedagogical approach. The dataset comprises mathematics and reading comprehension questions, each accompanied by four answer choices and their corresponding rationales. At the heart of MalAlgoQA are ``malgorithms'' - rationales behind incorrect answer choices that represent flawed yet logically coherent reasoning paths. These malgorithms serve as counterfactual scenarios, allowing us to assess an LLM's ability to identify and analyze flawed reasoning patterns. We propose the Malgorithm Identification task, where LLMs are assessed based on their ability to identify corresponding malgorithm given an incorrect answer choice. To evaluate the model performance, we introduce two metrics: Algorithm Identification Accuracy (AIA) for correct answer rationale identification, and Malgorithm Identification Accuracy (MIA) for incorrect answer rationale identification. Our experiments reveal that state-of-the-art LLMs exhibit significant performance drops in MIA compared to AIA, highlighting the challenges in counterfactual reasoning. Surprisingly, we find that the chain-of-thought prompting technique not only fails to consistently enhance MIA but can sometimes lead to underperformance compared to simple prompting. These findings have important implications for developing LLMs with improved counterfactual reasoning, particularly relevant for AI-powered tutoring systems, where identifying and addressing student misconceptions is essential. MalAlgoQA dataset is available https://github.com/luffycodes/MalAlgoQA-Dataset{here}.

  • 4 authors
·
Jun 30, 2024

ASPIRE: Language-Guided Augmentation for Robust Image Classification

Neural image classifiers can often learn to make predictions by overly relying on non-predictive features that are spuriously correlated with the class labels in the training data. This leads to poor performance in real-world atypical scenarios where such features are absent. Supplementing the training dataset with images without such spurious features can aid robust learning against spurious correlations via better generalization. This paper presents ASPIRE (Language-guided data Augmentation for SPurIous correlation REmoval), a simple yet effective solution for expanding the training dataset with synthetic images without spurious features. ASPIRE, guided by language, generates these images without requiring any form of additional supervision or existing examples. Precisely, we employ LLMs to first extract foreground and background features from textual descriptions of an image, followed by advanced language-guided image editing to discover the features that are spuriously correlated with the class label. Finally, we personalize a text-to-image generation model to generate diverse in-domain images without spurious features. We demonstrate the effectiveness of ASPIRE on 4 datasets, including the very challenging Hard ImageNet dataset, and 9 baselines and show that ASPIRE improves the classification accuracy of prior methods by 1% - 38%. Code soon at: https://github.com/Sreyan88/ASPIRE.

  • 7 authors
·
Aug 19, 2023

LINC: A Neurosymbolic Approach for Logical Reasoning by Combining Language Models with First-Order Logic Provers

Logical reasoning, i.e., deductively inferring the truth value of a conclusion from a set of premises, is an important task for artificial intelligence with wide potential impacts on science, mathematics, and society. While many prompting-based strategies have been proposed to enable Large Language Models (LLMs) to do such reasoning more effectively, they still appear unsatisfactory, often failing in subtle and unpredictable ways. In this work, we investigate the validity of instead reformulating such tasks as modular neurosymbolic programming, which we call LINC: Logical Inference via Neurosymbolic Computation. In LINC, the LLM acts as a semantic parser, translating premises and conclusions from natural language to expressions in first-order logic. These expressions are then offloaded to an external theorem prover, which symbolically performs deductive inference. Leveraging this approach, we observe significant performance gains on FOLIO and a balanced subset of ProofWriter for three different models in nearly all experimental conditions we evaluate. On ProofWriter, augmenting the comparatively small open-source StarCoder+ (15.5B parameters) with LINC even outperforms GPT-3.5 and GPT-4 with Chain-of-Thought (CoT) prompting by an absolute 38% and 10%, respectively. When used with GPT-4, LINC scores 26% higher than CoT on ProofWriter while performing comparatively on FOLIO. Further analysis reveals that although both methods on average succeed roughly equally often on this dataset, they exhibit distinct and complementary failure modes. We thus provide promising evidence for how logical reasoning over natural language can be tackled through jointly leveraging LLMs alongside symbolic provers. All corresponding code is publicly available at https://github.com/benlipkin/linc

  • 7 authors
·
Oct 23, 2023

TowerVision: Understanding and Improving Multilinguality in Vision-Language Models

Despite significant advances in vision-language models (VLMs), most existing work follows an English-centric design process, limiting their effectiveness in multilingual settings. In this work, we provide a comprehensive empirical study analyzing the impact of several multilingual design choices, such as training data composition, encoder selection, and text backbones. The result is TowerVision, a family of open multilingual VLMs for both image-text and video-text tasks, built upon the multilingual text-only model Tower+. TowerVision achieves competitive performance on multiple multimodal multilingual benchmarks and shows particular strength in culturally grounded tasks and multimodal translation. By incorporating visual and cultural context during fine-tuning, our models surpass existing approaches trained on substantially larger datasets, as demonstrated on ALM-Bench and Multi30K (image tasks) and ViMUL-Bench (video tasks). Alongside the models, we release VisionBlocks, a high-quality, curated vision-language dataset. Our findings highlight that multilingual vision-language training data substantially improves cross-lingual generalization -- both from high-resource to underrepresented languages and vice versa -- and that instruction-tuned LLMs are not always the optimal initialization point. To support further research, we publicly release all models, data, and training recipes.

  • 10 authors
·
Oct 22, 2025

FuseChat: Knowledge Fusion of Chat Models

While training large language models (LLMs) from scratch can indeed lead to models with distinct capabilities and strengths, this approach incurs substantial costs and may lead to potential redundancy in competencies. An alternative strategy is to combine existing LLMs into a more robust LLM, thereby diminishing the necessity for expensive pre-training. However, due to the diverse architectures of LLMs, direct parameter blending proves to be unfeasible. Recently, FuseLLM introduced the concept of knowledge fusion to transfer the collective knowledge of multiple structurally varied LLMs into a target LLM through lightweight continual training. In this report, we extend the scalability and flexibility of the FuseLLM framework to realize the fusion of chat LLMs, resulting in FuseChat. FuseChat comprises two main stages. Firstly, we undertake knowledge fusion for structurally and scale-varied source LLMs to derive multiple target LLMs of identical structure and size via lightweight fine-tuning. Then, these target LLMs are merged within the parameter space, wherein we propose a novel method for determining the merging weights based on the variation ratio of parameter matrices before and after fine-tuning. We validate our approach using three prominent chat LLMs with diverse architectures and scales, namely NH2-Mixtral-8x7B, NH2-Solar-10.7B, and OpenChat-3.5-7B. Experimental results spanning various chat domains demonstrate the superiority of \textsc{FuseChat-7B} across a broad spectrum of chat LLMs at 7B and 34B scales, even surpassing GPT-3.5 (March) and approaching Mixtral-8x7B-Instruct. Our code, model weights, and data are openly accessible at https://github.com/fanqiwan/FuseLLM.

  • 6 authors
·
Feb 25, 2024 5

FuseChat: Knowledge Fusion of Chat Models

While training large language models (LLMs) from scratch can indeed lead to models with distinct capabilities and strengths, it incurs substantial costs and may lead to redundancy in competencies. Knowledge fusion aims to integrate existing LLMs of diverse architectures and capabilities into a more potent LLM through lightweight continual training, thereby reducing the need for costly LLM development. In this work, we propose a new framework for the knowledge fusion of chat LLMs through two main stages, resulting in FuseChat. Firstly, we conduct pairwise knowledge fusion on source chat LLMs of varying structures and scales to create multiple target LLMs with identical structure and size via lightweight fine-tuning. During this process, a statistics-based token alignment approach is introduced as the cornerstone for fusing LLMs with different structures. Secondly, we merge these target LLMs within the parameter space, where we propose a novel method for determining the merging coefficients based on the magnitude of parameter updates before and after fine-tuning. We implement and validate FuseChat using six prominent chat LLMs with diverse architectures and scales, including OpenChat-3.5-7B, Starling-LM-7B-alpha, NH2-SOLAR-10.7B, InternLM2-Chat-20B, Mixtral-8x7B-Instruct, and Qwen-1.5-Chat-72B. Experimental results on two instruction-following benchmarks, AlpacaEval 2.0 and MT-Bench, demonstrate the superiority of FuseChat-7B over baselines of various sizes. Our model is even comparable to the larger Mixtral-8x7B-Instruct and approaches GPT-3.5-Turbo-1106 on MT-Bench. Our code, model weights, and data are public at https://github.com/fanqiwan/FuseAI.

  • 5 authors
·
Aug 15, 2024 2

Single-Cell Omics Arena: A Benchmark Study for Large Language Models on Cell Type Annotation Using Single-Cell Data

Over the past decade, the revolution in single-cell sequencing has enabled the simultaneous molecular profiling of various modalities across thousands of individual cells, allowing scientists to investigate the diverse functions of complex tissues and uncover underlying disease mechanisms. Among all the analytical steps, assigning individual cells to specific types is fundamental for understanding cellular heterogeneity. However, this process is usually labor-intensive and requires extensive expert knowledge. Recent advances in large language models (LLMs) have demonstrated their ability to efficiently process and synthesize vast corpora of text to automatically extract essential biological knowledge, such as marker genes, potentially promoting more efficient and automated cell type annotations. To thoroughly evaluate the capability of modern instruction-tuned LLMs in automating the cell type identification process, we introduce SOAR, a comprehensive benchmarking study of LLMs for cell type annotation tasks in single-cell genomics. Specifically, we assess the performance of 8 instruction-tuned LLMs across 11 datasets, spanning multiple cell types and species. Our study explores the potential of LLMs to accurately classify and annotate cell types in single-cell RNA sequencing (scRNA-seq) data, while extending their application to multiomics data through cross-modality translation. Additionally, we evaluate the effectiveness of chain-of-thought (CoT) prompting techniques in generating detailed biological insights during the annotation process. The results demonstrate that LLMs can provide robust interpretations of single-cell data without requiring additional fine-tuning, advancing the automation of cell type annotation in genomics research.

  • 4 authors
·
Dec 3, 2024