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Dec 26

ACORN: Aspect-wise Commonsense Reasoning Explanation Evaluation

Evaluating free-text explanations is a multifaceted, subjective, and labor-intensive task. Large language models (LLMs) present an appealing alternative due to their potential for consistency, scalability, and cost-efficiency. In this work, we present ACORN, a new dataset of 3,500 free-text explanations and aspect-wise quality ratings, and use it to gain insights into how LLMs evaluate explanations. We observed that replacing one of the human ratings sometimes maintained, but more often lowered the inter-annotator agreement across different settings and quality aspects, suggesting that their judgments are not always consistent with human raters. We further quantified this difference by comparing the correlation between LLM-generated ratings with majority-voted human ratings across different quality aspects. With the best system, Spearman's rank correlation ranged between 0.53 to 0.95, averaging 0.72 across aspects, indicating moderately high but imperfect alignment. Finally, we considered the alternative of using an LLM as an additional rater when human raters are scarce, and measured the correlation between majority-voted labels with a limited human pool and LLMs as an additional rater, compared to the original gold labels. While GPT-4 improved the outcome when there were only two human raters, in all other observed cases, LLMs were neutral to detrimental when there were three or more human raters. We publicly release the dataset to support future improvements in LLM-in-the-loop evaluation here: https://github.com/a-brassard/ACORN.

  • 5 authors
·
May 8, 2024

Graph-Guided Textual Explanation Generation Framework

Natural language explanations (NLEs) are commonly used to provide plausible free-text explanations of a model's reasoning about its predictions. However, recent work has questioned the faithfulness of NLEs, as they may not accurately reflect the model's internal reasoning process regarding its predicted answer. In contrast, highlight explanations -- input fragments identified as critical for the model's predictions -- exhibit measurable faithfulness, which has been incrementally improved through existing research. Building on this foundation, we propose G-Tex, a Graph-Guided Textual Explanation Generation framework designed to enhance the faithfulness of NLEs by leveraging highlight explanations. Specifically, highlight explanations are extracted as highly faithful cues representing the model's reasoning and are subsequently encoded through a graph neural network layer, which explicitly guides the NLE generation process. This alignment ensures that the generated explanations closely reflect the model's underlying reasoning. Experiments on T5 and BART using three reasoning datasets show that G-Tex improves NLE faithfulness by up to 17.59% compared to baseline methods. Additionally, G-Tex generates NLEs with greater semantic and lexical similarity to human-written ones. Human evaluations show that G-Tex can decrease redundant content and enhance the overall quality of NLEs. As our work introduces a novel method for explicitly guiding NLE generation to improve faithfulness, we hope it will serve as a stepping stone for addressing additional criteria for NLE and generated text overall.

  • 7 authors
·
Dec 16, 2024

COBRA Frames: Contextual Reasoning about Effects and Harms of Offensive Statements

Warning: This paper contains content that may be offensive or upsetting. Understanding the harms and offensiveness of statements requires reasoning about the social and situational context in which statements are made. For example, the utterance "your English is very good" may implicitly signal an insult when uttered by a white man to a non-white colleague, but uttered by an ESL teacher to their student would be interpreted as a genuine compliment. Such contextual factors have been largely ignored by previous approaches to toxic language detection. We introduce COBRA frames, the first context-aware formalism for explaining the intents, reactions, and harms of offensive or biased statements grounded in their social and situational context. We create COBRACORPUS, a dataset of 33k potentially offensive statements paired with machine-generated contexts and free-text explanations of offensiveness, implied biases, speaker intents, and listener reactions. To study the contextual dynamics of offensiveness, we train models to generate COBRA explanations, with and without access to the context. We find that explanations by context-agnostic models are significantly worse than by context-aware ones, especially in situations where the context inverts the statement's offensiveness (29% accuracy drop). Our work highlights the importance and feasibility of contextualized NLP by modeling social factors.

  • 7 authors
·
Jun 2, 2023

PSI: A Pedestrian Behavior Dataset for Socially Intelligent Autonomous Car

Prediction of pedestrian behavior is critical for fully autonomous vehicles to drive in busy city streets safely and efficiently. The future autonomous cars need to fit into mixed conditions with not only technical but also social capabilities. As more algorithms and datasets have been developed to predict pedestrian behaviors, these efforts lack the benchmark labels and the capability to estimate the temporal-dynamic intent changes of the pedestrians, provide explanations of the interaction scenes, and support algorithms with social intelligence. This paper proposes and shares another benchmark dataset called the IUPUI-CSRC Pedestrian Situated Intent (PSI) data with two innovative labels besides comprehensive computer vision labels. The first novel label is the dynamic intent changes for the pedestrians to cross in front of the ego-vehicle, achieved from 24 drivers with diverse backgrounds. The second one is the text-based explanations of the driver reasoning process when estimating pedestrian intents and predicting their behaviors during the interaction period. These innovative labels can enable several computer vision tasks, including pedestrian intent/behavior prediction, vehicle-pedestrian interaction segmentation, and video-to-language mapping for explainable algorithms. The released dataset can fundamentally improve the development of pedestrian behavior prediction models and develop socially intelligent autonomous cars to interact with pedestrians efficiently. The dataset has been evaluated with different tasks and is released to the public to access.

  • 8 authors
·
Dec 5, 2021

SocialGPT: Prompting LLMs for Social Relation Reasoning via Greedy Segment Optimization

Social relation reasoning aims to identify relation categories such as friends, spouses, and colleagues from images. While current methods adopt the paradigm of training a dedicated network end-to-end using labeled image data, they are limited in terms of generalizability and interpretability. To address these issues, we first present a simple yet well-crafted framework named {\name}, which combines the perception capability of Vision Foundation Models (VFMs) and the reasoning capability of Large Language Models (LLMs) within a modular framework, providing a strong baseline for social relation recognition. Specifically, we instruct VFMs to translate image content into a textual social story, and then utilize LLMs for text-based reasoning. {\name} introduces systematic design principles to adapt VFMs and LLMs separately and bridge their gaps. Without additional model training, it achieves competitive zero-shot results on two databases while offering interpretable answers, as LLMs can generate language-based explanations for the decisions. The manual prompt design process for LLMs at the reasoning phase is tedious and an automated prompt optimization method is desired. As we essentially convert a visual classification task into a generative task of LLMs, automatic prompt optimization encounters a unique long prompt optimization issue. To address this issue, we further propose the Greedy Segment Prompt Optimization (GSPO), which performs a greedy search by utilizing gradient information at the segment level. Experimental results show that GSPO significantly improves performance, and our method also generalizes to different image styles. The code is available at https://github.com/Mengzibin/SocialGPT.

  • 6 authors
·
Oct 28, 2024 3

TextGenSHAP: Scalable Post-hoc Explanations in Text Generation with Long Documents

Large language models (LLMs) have attracted huge interest in practical applications given their increasingly accurate responses and coherent reasoning abilities. Given their nature as black-boxes using complex reasoning processes on their inputs, it is inevitable that the demand for scalable and faithful explanations for LLMs' generated content will continue to grow. There have been major developments in the explainability of neural network models over the past decade. Among them, post-hoc explainability methods, especially Shapley values, have proven effective for interpreting deep learning models. However, there are major challenges in scaling up Shapley values for LLMs, particularly when dealing with long input contexts containing thousands of tokens and autoregressively generated output sequences. Furthermore, it is often unclear how to effectively utilize generated explanations to improve the performance of LLMs. In this paper, we introduce TextGenSHAP, an efficient post-hoc explanation method incorporating LM-specific techniques. We demonstrate that this leads to significant increases in speed compared to conventional Shapley value computations, reducing processing times from hours to minutes for token-level explanations, and to just seconds for document-level explanations. In addition, we demonstrate how real-time Shapley values can be utilized in two important scenarios, providing better understanding of long-document question answering by localizing important words and sentences; and improving existing document retrieval systems through enhancing the accuracy of selected passages and ultimately the final responses.

  • 6 authors
·
Dec 2, 2023 1

Harnessing Explanations: LLM-to-LM Interpreter for Enhanced Text-Attributed Graph Representation Learning

Representation learning on text-attributed graphs (TAGs) has become a critical research problem in recent years. A typical example of a TAG is a paper citation graph, where the text of each paper serves as node attributes. Initial graph neural network (GNN) pipelines handled these text attributes by transforming them into shallow or hand-crafted features, such as skip-gram or bag-of-words features. Recent efforts have focused on enhancing these pipelines with language models (LMs), which typically demand intricate designs and substantial computational resources. With the advent of powerful large language models (LLMs) such as GPT or Llama2, which demonstrate an ability to reason and to utilize general knowledge, there is a growing need for techniques which combine the textual modelling abilities of LLMs with the structural learning capabilities of GNNs. Hence, in this work, we focus on leveraging LLMs to capture textual information as features, which can be used to boost GNN performance on downstream tasks. A key innovation is our use of explanations as features: we prompt an LLM to perform zero-shot classification, request textual explanations for its decision-making process, and design an LLM-to-LM interpreter to translate these explanations into informative features for downstream GNNs. Our experiments demonstrate that our method achieves state-of-the-art results on well-established TAG datasets, including Cora, PubMed, ogbn-arxiv, as well as our newly introduced dataset, tape-arxiv23. Furthermore, our method significantly speeds up training, achieving a 2.88 times improvement over the closest baseline on ogbn-arxiv. Lastly, we believe the versatility of the proposed method extends beyond TAGs and holds the potential to enhance other tasks involving graph-text data. Our codes and datasets are available at: https://github.com/XiaoxinHe/TAPE.

  • 6 authors
·
May 30, 2023

GECOBench: A Gender-Controlled Text Dataset and Benchmark for Quantifying Biases in Explanations

Large pre-trained language models have become popular for many applications and form an important backbone of many downstream tasks in natural language processing (NLP). Applying 'explainable artificial intelligence' (XAI) techniques to enrich such models' outputs is considered crucial for assuring their quality and shedding light on their inner workings. However, large language models are trained on a plethora of data containing a variety of biases, such as gender biases, affecting model weights and, potentially, behavior. Currently, it is unclear to what extent such biases also impact model explanations in possibly unfavorable ways. We create a gender-controlled text dataset, GECO, in which otherwise identical sentences appear in male and female forms. This gives rise to ground-truth 'world explanations' for gender classification tasks, enabling the objective evaluation of the correctness of XAI methods. We also provide GECOBench, a rigorous quantitative evaluation framework benchmarking popular XAI methods, applying them to pre-trained language models fine-tuned to different degrees. This allows us to investigate how pre-training induces undesirable bias in model explanations and to what extent fine-tuning can mitigate such explanation bias. We show a clear dependency between explanation performance and the number of fine-tuned layers, where XAI methods are observed to particularly benefit from fine-tuning or complete retraining of embedding layers. Remarkably, this relationship holds for models achieving similar classification performance on the same task. With that, we highlight the utility of the proposed gender-controlled dataset and novel benchmarking approach for research and development of novel XAI methods. All code including dataset generation, model training, evaluation and visualization is available at: https://github.com/braindatalab/gecobench

  • 6 authors
·
Jun 17, 2024

Shaping Explanations: Semantic Reward Modeling with Encoder-Only Transformers for GRPO

While Large Language Models (LLMs) excel at generating human-like text, aligning their outputs with complex, qualitative goals like pedagogical soundness remains a significant challenge. Standard reinforcement learning techniques often rely on slow and expensive LLM-as-a-judge evaluations or on brittle, keyword-based metrics like ROUGE, which fail to capture the semantic essence of a high-quality explanation. In this work, we introduce a novel approach to reward shaping within the Group Relative Policy Optimisation (GRPO) framework. Our central contribution is the use of a small, efficient encoder-only transformer as a semantic reward model. This model provides a dense, semantically rich reward signal based on the cosine similarity between a generated explanation and a ground-truth reference, guiding the policy towards explanations that are not just factually correct but also structurally and conceptually aligned with expert reasoning. We apply this method to the task of training a model for the Italian medical-school entrance examinations, following standard domain-adaptive continued pre-training (CPT) and supervised fine-tuning (SFT). Our results demonstrate that GRPO with our proposed semantic reward significantly improves explanation faithfulness and clarity over a strong SFT baseline, showcasing the power of using lightweight encoder models for nuanced reward shaping in complex generation tasks

  • 5 authors
·
Sep 16

Evaluating Explainable AI: Which Algorithmic Explanations Help Users Predict Model Behavior?

Algorithmic approaches to interpreting machine learning models have proliferated in recent years. We carry out human subject tests that are the first of their kind to isolate the effect of algorithmic explanations on a key aspect of model interpretability, simulatability, while avoiding important confounding experimental factors. A model is simulatable when a person can predict its behavior on new inputs. Through two kinds of simulation tests involving text and tabular data, we evaluate five explanations methods: (1) LIME, (2) Anchor, (3) Decision Boundary, (4) a Prototype model, and (5) a Composite approach that combines explanations from each method. Clear evidence of method effectiveness is found in very few cases: LIME improves simulatability in tabular classification, and our Prototype method is effective in counterfactual simulation tests. We also collect subjective ratings of explanations, but we do not find that ratings are predictive of how helpful explanations are. Our results provide the first reliable and comprehensive estimates of how explanations influence simulatability across a variety of explanation methods and data domains. We show that (1) we need to be careful about the metrics we use to evaluate explanation methods, and (2) there is significant room for improvement in current methods. All our supporting code, data, and models are publicly available at: https://github.com/peterbhase/InterpretableNLP-ACL2020

  • 2 authors
·
May 4, 2020

Neural models for Factual Inconsistency Classification with Explanations

Factual consistency is one of the most important requirements when editing high quality documents. It is extremely important for automatic text generation systems like summarization, question answering, dialog modeling, and language modeling. Still, automated factual inconsistency detection is rather under-studied. Existing work has focused on (a) finding fake news keeping a knowledge base in context, or (b) detecting broad contradiction (as part of natural language inference literature). However, there has been no work on detecting and explaining types of factual inconsistencies in text, without any knowledge base in context. In this paper, we leverage existing work in linguistics to formally define five types of factual inconsistencies. Based on this categorization, we contribute a novel dataset, FICLE (Factual Inconsistency CLassification with Explanation), with ~8K samples where each sample consists of two sentences (claim and context) annotated with type and span of inconsistency. When the inconsistency relates to an entity type, it is labeled as well at two levels (coarse and fine-grained). Further, we leverage this dataset to train a pipeline of four neural models to predict inconsistency type with explanations, given a (claim, context) sentence pair. Explanations include inconsistent claim fact triple, inconsistent context span, inconsistent claim component, coarse and fine-grained inconsistent entity types. The proposed system first predicts inconsistent spans from claim and context; and then uses them to predict inconsistency types and inconsistent entity types (when inconsistency is due to entities). We experiment with multiple Transformer-based natural language classification as well as generative models, and find that DeBERTa performs the best. Our proposed methods provide a weighted F1 of ~87% for inconsistency type classification across the five classes.

  • 7 authors
·
Jun 15, 2023

Cross-Attention is Half Explanation in Speech-to-Text Models

Cross-attention is a core mechanism in encoder-decoder architectures, widespread in many fields, including speech-to-text (S2T) processing. Its scores have been repurposed for various downstream applications--such as timestamp estimation and audio-text alignment--under the assumption that they reflect the dependencies between input speech representation and the generated text. While the explanatory nature of attention mechanisms has been widely debated in the broader NLP literature, this assumption remains largely unexplored within the speech domain. To address this gap, we assess the explanatory power of cross-attention in S2T models by comparing its scores to input saliency maps derived from feature attribution. Our analysis spans monolingual and multilingual, single-task and multi-task models at multiple scales, and shows that attention scores moderately to strongly align with saliency-based explanations, particularly when aggregated across heads and layers. However, it also shows that cross-attention captures only about 50% of the input relevance and, in the best case, only partially reflects how the decoder attends to the encoder's representations--accounting for just 52-75% of the saliency. These findings uncover fundamental limitations in interpreting cross-attention as an explanatory proxy, suggesting that it offers an informative yet incomplete view of the factors driving predictions in S2T models.

  • 5 authors
·
Sep 22 2

Towards LLM-guided Causal Explainability for Black-box Text Classifiers

With the advent of larger and more complex deep learning models, such as in Natural Language Processing (NLP), model qualities like explainability and interpretability, albeit highly desirable, are becoming harder challenges to tackle and solve. For example, state-of-the-art models in text classification are black-box by design. Although standard explanation methods provide some degree of explainability, these are mostly correlation-based methods and do not provide much insight into the model. The alternative of causal explainability is more desirable to achieve but extremely challenging in NLP due to a variety of reasons. Inspired by recent endeavors to utilize Large Language Models (LLMs) as experts, in this work, we aim to leverage the instruction-following and textual understanding capabilities of recent state-of-the-art LLMs to facilitate causal explainability via counterfactual explanation generation for black-box text classifiers. To do this, we propose a three-step pipeline via which, we use an off-the-shelf LLM to: (1) identify the latent or unobserved features in the input text, (2) identify the input features associated with the latent features, and finally (3) use the identified input features to generate a counterfactual explanation. We experiment with our pipeline on multiple NLP text classification datasets, with several recent LLMs, and present interesting and promising findings.

  • 4 authors
·
Sep 23, 2023

Faithful Explanations of Black-box NLP Models Using LLM-generated Counterfactuals

Causal explanations of the predictions of NLP systems are essential to ensure safety and establish trust. Yet, existing methods often fall short of explaining model predictions effectively or efficiently and are often model-specific. In this paper, we address model-agnostic explanations, proposing two approaches for counterfactual (CF) approximation. The first approach is CF generation, where a large language model (LLM) is prompted to change a specific text concept while keeping confounding concepts unchanged. While this approach is demonstrated to be very effective, applying LLM at inference-time is costly. We hence present a second approach based on matching, and propose a method that is guided by an LLM at training-time and learns a dedicated embedding space. This space is faithful to a given causal graph and effectively serves to identify matches that approximate CFs. After showing theoretically that approximating CFs is required in order to construct faithful explanations, we benchmark our approaches and explain several models, including LLMs with billions of parameters. Our empirical results demonstrate the excellent performance of CF generation models as model-agnostic explainers. Moreover, our matching approach, which requires far less test-time resources, also provides effective explanations, surpassing many baselines. We also find that Top-K techniques universally improve every tested method. Finally, we showcase the potential of LLMs in constructing new benchmarks for model explanation and subsequently validate our conclusions. Our work illuminates new pathways for efficient and accurate approaches to interpreting NLP systems.

  • 6 authors
·
Oct 1, 2023

Controlled Generation with Prompt Insertion for Natural Language Explanations in Grammatical Error Correction

In Grammatical Error Correction (GEC), it is crucial to ensure the user's comprehension of a reason for correction. Existing studies present tokens, examples, and hints as to the basis for correction but do not directly explain the reasons for corrections. Although methods that use Large Language Models (LLMs) to provide direct explanations in natural language have been proposed for various tasks, no such method exists for GEC. Generating explanations for GEC corrections involves aligning input and output tokens, identifying correction points, and presenting corresponding explanations consistently. However, it is not straightforward to specify a complex format to generate explanations, because explicit control of generation is difficult with prompts. This study introduces a method called controlled generation with Prompt Insertion (PI) so that LLMs can explain the reasons for corrections in natural language. In PI, LLMs first correct the input text, and then we automatically extract the correction points based on the rules. The extracted correction points are sequentially inserted into the LLM's explanation output as prompts, guiding the LLMs to generate explanations for the correction points. We also create an Explainable GEC (XGEC) dataset of correction reasons by annotating NUCLE, CoNLL2013, and CoNLL2014. Although generations from GPT-3 and ChatGPT using original prompts miss some correction points, the generation control using PI can explicitly guide to describe explanations for all correction points, contributing to improved performance in generating correction reasons.

  • 2 authors
·
Sep 20, 2023

SemanticCite: Citation Verification with AI-Powered Full-Text Analysis and Evidence-Based Reasoning

Effective scientific communication depends on accurate citations that validate sources and guide readers to supporting evidence. Yet academic literature faces mounting challenges: semantic citation errors that misrepresent sources, AI-generated hallucinated references, and traditional citation formats that point to entire papers without indicating which sections substantiate specific claims. We introduce SemanticCite, an AI-powered system that verifies citation accuracy through full-text source analysis while providing rich contextual information via detailed reasoning and relevant text snippets. Our approach combines multiple retrieval methods with a four-class classification system (Supported, Partially Supported, Unsupported, Uncertain) that captures nuanced claim-source relationships and enables appropriate remedial actions for different error types. Our experiments show that fine-tuned lightweight language models achieve performance comparable to large commercial systems with significantly lower computational requirements, making large-scale citation verification practically feasible. The system provides transparent, evidence-based explanations that support user understanding and trust. We contribute a comprehensive dataset of over 1,000 citations with detailed alignments, functional classifications, semantic annotations, and bibliometric metadata across eight disciplines, alongside fine-tuned models and the complete verification framework as open-source software. SemanticCite addresses critical challenges in research integrity through scalable citation verification, streamlined peer review, and quality control for AI-generated content, providing an open-source foundation for maintaining citation accuracy at scale.

  • 1 authors
·
Nov 20

Robust Counterfactual Explanations for Neural Networks With Probabilistic Guarantees

There is an emerging interest in generating robust counterfactual explanations that would remain valid if the model is updated or changed even slightly. Towards finding robust counterfactuals, existing literature often assumes that the original model m and the new model M are bounded in the parameter space, i.e., |Params(M){-}Params(m)|{<}Delta. However, models can often change significantly in the parameter space with little to no change in their predictions or accuracy on the given dataset. In this work, we introduce a mathematical abstraction termed naturally-occurring model change, which allows for arbitrary changes in the parameter space such that the change in predictions on points that lie on the data manifold is limited. Next, we propose a measure -- that we call Stability -- to quantify the robustness of counterfactuals to potential model changes for differentiable models, e.g., neural networks. Our main contribution is to show that counterfactuals with sufficiently high value of Stability as defined by our measure will remain valid after potential ``naturally-occurring'' model changes with high probability (leveraging concentration bounds for Lipschitz function of independent Gaussians). Since our quantification depends on the local Lipschitz constant around a data point which is not always available, we also examine practical relaxations of our proposed measure and demonstrate experimentally how they can be incorporated to find robust counterfactuals for neural networks that are close, realistic, and remain valid after potential model changes.

  • 5 authors
·
May 19, 2023

Human-Aligned Faithfulness in Toxicity Explanations of LLMs

The discourse around toxicity and LLMs in NLP largely revolves around detection tasks. This work shifts the focus to evaluating LLMs' reasoning about toxicity -- from their explanations that justify a stance -- to enhance their trustworthiness in downstream tasks. Despite extensive research on explainability, it is not straightforward to adopt existing methods to evaluate free-form toxicity explanation due to their over-reliance on input text perturbations, among other challenges. To account for these, we propose a novel, theoretically-grounded multi-dimensional criterion, Human-Aligned Faithfulness (HAF), that measures the extent to which LLMs' free-form toxicity explanations align with those of a rational human under ideal conditions. We develop six metrics, based on uncertainty quantification, to comprehensively evaluate \haf of LLMs' toxicity explanations with no human involvement, and highlight how "non-ideal" the explanations are. We conduct several experiments on three Llama models (of size up to 70B) and an 8B Ministral model on five diverse toxicity datasets. Our results show that while LLMs generate plausible explanations to simple prompts, their reasoning about toxicity breaks down when prompted about the nuanced relations between the complete set of reasons, the individual reasons, and their toxicity stances, resulting in inconsistent and nonsensical responses. We open-source our code and LLM-generated explanations at https://github.com/uofthcdslab/HAF.

  • 4 authors
·
Jun 23

DNA-GPT: Divergent N-Gram Analysis for Training-Free Detection of GPT-Generated Text

Large language models (LLMs) have notably enhanced the fluency and diversity of machine-generated text. However, this progress also presents a significant challenge in detecting the origin of a given text, and current research on detection methods lags behind the rapid evolution of LLMs. Conventional training-based methods have limitations in flexibility, particularly when adapting to new domains, and they often lack explanatory power. To address this gap, we propose a novel training-free detection strategy called Divergent N-Gram Analysis (DNA-GPT). Given a text, we first truncate it in the middle and then use only the preceding portion as input to the LLMs to regenerate the new remaining parts. By analyzing the differences between the original and new remaining parts through N-gram analysis in black-box or probability divergence in white-box, we can clearly illustrate significant discrepancies between machine-generated and human-written text. We conducted extensive experiments on the most advanced LLMs from OpenAI, including text-davinci-003, GPT-3.5-turbo, and GPT-4, as well as open-source models such as GPT-NeoX-20B and LLaMa-13B. Results show that our zero-shot approach exhibits state-of-the-art performance in distinguishing between human and GPT-generated text on four English and one German dataset, outperforming OpenAI's own classifier, which is trained on millions of text. Additionally, our methods provide reasonable explanations and evidence to support our claim, which is a unique feature of explainable detection. Our method is also robust under the revised text attack and can additionally solve model sourcing. Codes are available at https://github.com/Xianjun-Yang/DNA-GPT.

  • 5 authors
·
May 26, 2023

RankGen: Improving Text Generation with Large Ranking Models

Given an input sequence (or prefix), modern language models often assign high probabilities to output sequences that are repetitive, incoherent, or irrelevant to the prefix; as such, model-generated text also contains such artifacts. To address these issues we present RankGen, a 1.2B parameter encoder model for English that scores model generations given a prefix. RankGen can be flexibly incorporated as a scoring function in beam search and used to decode from any pretrained language model. We train RankGen using large-scale contrastive learning to map a prefix close to the ground-truth sequence that follows it and far away from two types of negatives: (1) random sequences from the same document as the prefix, and (2) sequences generated from a large language model conditioned on the prefix. Experiments across four different language models (345M-11B parameters) and two domains show that RankGen significantly outperforms decoding algorithms like nucleus, top-k, and typical sampling, as well as contrastive decoding and search, on both automatic metrics (85.0 vs 77.3 MAUVE over nucleus) as well as human evaluations with English writers (74.5% human preference over nucleus sampling). Analysis reveals that RankGen outputs are more relevant to the prefix and improve continuity and coherence compared to baselines. We release our model checkpoints, code, and human preference data with explanations to facilitate future research.

  • 4 authors
·
May 19, 2022

Automatic Evaluation for Text-to-image Generation: Task-decomposed Framework, Distilled Training, and Meta-evaluation Benchmark

Driven by the remarkable progress in diffusion models, text-to-image generation has made significant strides, creating a pressing demand for automatic quality evaluation of generated images. Current state-of-the-art automatic evaluation methods heavily rely on Multi-modal Large Language Models (MLLMs), particularly powerful commercial models like GPT-4o. While these models are highly effective, their substantial costs limit scalability in large-scale evaluations. Adopting open-source MLLMs is an alternative; however, their performance falls short due to significant limitations in processing multi-modal data compared to commercial MLLMs. To tackle these problems, we first propose a task decomposition evaluation framework based on GPT-4o to automatically construct a new training dataset, where the complex evaluation task is decoupled into simpler sub-tasks, effectively reducing the learning complexity. Based on this dataset, we design innovative training strategies to effectively distill GPT-4o's evaluation capabilities into a 7B open-source MLLM, MiniCPM-V-2.6. Furthermore, to reliably and comprehensively assess prior works and our proposed model, we manually annotate a meta-evaluation benchmark that includes chain-of-thought explanations alongside quality scores for generated images. Experimental results demonstrate that our distilled open-source MLLM significantly outperforms the current state-of-the-art GPT-4o-base baseline, VIEScore, with over 4.6\% improvement in Spearman and Kendall correlations with human judgments.

  • 6 authors
·
Nov 23, 2024

Visual Programming for Text-to-Image Generation and Evaluation

As large language models have demonstrated impressive performance in many domains, recent works have adopted language models (LMs) as controllers of visual modules for vision-and-language tasks. While existing work focuses on equipping LMs with visual understanding, we propose two novel interpretable/explainable visual programming frameworks for text-to-image (T2I) generation and evaluation. First, we introduce VPGen, an interpretable step-by-step T2I generation framework that decomposes T2I generation into three steps: object/count generation, layout generation, and image generation. We employ an LM to handle the first two steps (object/count generation and layout generation), by finetuning it on text-layout pairs. Our step-by-step T2I generation framework provides stronger spatial control than end-to-end models, the dominant approach for this task. Furthermore, we leverage the world knowledge of pretrained LMs, overcoming the limitation of previous layout-guided T2I works that can only handle predefined object classes. We demonstrate that our VPGen has improved control in counts/spatial relations/scales of objects than state-of-the-art T2I generation models. Second, we introduce VPEval, an interpretable and explainable evaluation framework for T2I generation based on visual programming. Unlike previous T2I evaluations with a single scoring model that is accurate in some skills but unreliable in others, VPEval produces evaluation programs that invoke a set of visual modules that are experts in different skills, and also provides visual+textual explanations of the evaluation results. Our analysis shows VPEval provides a more human-correlated evaluation for skill-specific and open-ended prompts than widely used single model-based evaluation. We hope our work encourages future progress on interpretable/explainable generation and evaluation for T2I models. Website: https://vp-t2i.github.io

  • 3 authors
·
May 24, 2023

TIGERScore: Towards Building Explainable Metric for All Text Generation Tasks

We present TIGERScore, a Trained metric that follows Instruction Guidance to perform Explainable, and Reference-free evaluation over a wide spectrum of text generation tasks. Different from other automatic evaluation methods that only provide arcane scores, TIGERScore is guided by the natural language instruction to provide error analysis to pinpoint the mistakes in the generated text. Our metric is based on LLaMA, trained on our meticulously curated instruction-tuning dataset MetricInstruct which covers 6 text generation tasks and 23 text generation datasets. The dataset consists of 48K quadruple in the form of (instruction, input, system output rightarrow error analysis). We collected the `system outputs' through diverse channels to cover different types of errors. To quantitatively assess our metric, we evaluate its correlation with human ratings on 5 held-in datasets, 2 held-out datasets and show that TIGERScore can achieve the highest overall Spearman's correlation with human ratings across these datasets and outperforms other metrics significantly. As a reference-free metric, its correlation can even surpass the best existing reference-based metrics. To further qualitatively assess the rationale generated by our metric, we conduct human evaluation on the generated explanations and found that the explanations are 70.8\% accurate. Through these experimental results, we believe TIGERScore demonstrates the possibility of building universal explainable metrics to evaluate any text generation task.

  • 6 authors
·
Oct 1, 2023

ClaimVer: Explainable Claim-Level Verification and Evidence Attribution of Text Through Knowledge Graphs

In the midst of widespread misinformation and disinformation through social media and the proliferation of AI-generated texts, it has become increasingly difficult for people to validate and trust information they encounter. Many fact-checking approaches and tools have been developed, but they often lack appropriate explainability or granularity to be useful in various contexts. A text validation method that is easy to use, accessible, and can perform fine-grained evidence attribution has become crucial. More importantly, building user trust in such a method requires presenting the rationale behind each prediction, as research shows this significantly influences people's belief in automated systems. It is also paramount to localize and bring users' attention to the specific problematic content, instead of providing simple blanket labels. In this paper, we present ClaimVer, a human-centric framework tailored to meet users' informational and verification needs by generating rich annotations and thereby reducing cognitive load. Designed to deliver comprehensive evaluations of texts, it highlights each claim, verifies it against a trusted knowledge graph (KG), presents the evidence, and provides succinct, clear explanations for each claim prediction. Finally, our framework introduces an attribution score, enhancing applicability across a wide range of downstream tasks.

  • 7 authors
·
Mar 12, 2024

SNIFFER: Multimodal Large Language Model for Explainable Out-of-Context Misinformation Detection

Misinformation is a prevalent societal issue due to its potential high risks. Out-of-context (OOC) misinformation, where authentic images are repurposed with false text, is one of the easiest and most effective ways to mislead audiences. Current methods focus on assessing image-text consistency but lack convincing explanations for their judgments, which is essential for debunking misinformation. While Multimodal Large Language Models (MLLMs) have rich knowledge and innate capability for visual reasoning and explanation generation, they still lack sophistication in understanding and discovering the subtle crossmodal differences. In this paper, we introduce SNIFFER, a novel multimodal large language model specifically engineered for OOC misinformation detection and explanation. SNIFFER employs two-stage instruction tuning on InstructBLIP. The first stage refines the model's concept alignment of generic objects with news-domain entities and the second stage leverages language-only GPT-4 generated OOC-specific instruction data to fine-tune the model's discriminatory powers. Enhanced by external tools and retrieval, SNIFFER not only detects inconsistencies between text and image but also utilizes external knowledge for contextual verification. Our experiments show that SNIFFER surpasses the original MLLM by over 40% and outperforms state-of-the-art methods in detection accuracy. SNIFFER also provides accurate and persuasive explanations as validated by quantitative and human evaluations.

  • 4 authors
·
Mar 5, 2024

ViG-Bias: Visually Grounded Bias Discovery and Mitigation

The proliferation of machine learning models in critical decision making processes has underscored the need for bias discovery and mitigation strategies. Identifying the reasons behind a biased system is not straightforward, since in many occasions they are associated with hidden spurious correlations which are not easy to spot. Standard approaches rely on bias audits performed by analyzing model performance in pre-defined subgroups of data samples, usually characterized by common attributes like gender or ethnicity when it comes to people, or other specific attributes defining semantically coherent groups of images. However, it is not always possible to know a-priori the specific attributes defining the failure modes of visual recognition systems. Recent approaches propose to discover these groups by leveraging large vision language models, which enable the extraction of cross-modal embeddings and the generation of textual descriptions to characterize the subgroups where a certain model is underperforming. In this work, we argue that incorporating visual explanations (e.g. heatmaps generated via GradCAM or other approaches) can boost the performance of such bias discovery and mitigation frameworks. To this end, we introduce Visually Grounded Bias Discovery and Mitigation (ViG-Bias), a simple yet effective technique which can be integrated to a variety of existing frameworks to improve both, discovery and mitigation performance. Our comprehensive evaluation shows that incorporating visual explanations enhances existing techniques like DOMINO, FACTS and Bias-to-Text, across several challenging datasets, including CelebA, Waterbirds, and NICO++.

  • 6 authors
·
Jul 2, 2024

G-Refer: Graph Retrieval-Augmented Large Language Model for Explainable Recommendation

Explainable recommendation has demonstrated significant advantages in informing users about the logic behind recommendations, thereby increasing system transparency, effectiveness, and trustworthiness. To provide personalized and interpretable explanations, existing works often combine the generation capabilities of large language models (LLMs) with collaborative filtering (CF) information. CF information extracted from the user-item interaction graph captures the user behaviors and preferences, which is crucial for providing informative explanations. However, due to the complexity of graph structure, effectively extracting the CF information from graphs still remains a challenge. Moreover, existing methods often struggle with the integration of extracted CF information with LLMs due to its implicit representation and the modality gap between graph structures and natural language explanations. To address these challenges, we propose G-Refer, a framework using graph retrieval-augmented large language models (LLMs) for explainable recommendation. Specifically, we first employ a hybrid graph retrieval mechanism to retrieve explicit CF signals from both structural and semantic perspectives. The retrieved CF information is explicitly formulated as human-understandable text by the proposed graph translation and accounts for the explanations generated by LLMs. To bridge the modality gap, we introduce knowledge pruning and retrieval-augmented fine-tuning to enhance the ability of LLMs to process and utilize the retrieved CF information to generate explanations. Extensive experiments show that G-Refer achieves superior performance compared with existing methods in both explainability and stability. Codes and data are available at https://github.com/Yuhan1i/G-Refer.

  • 7 authors
·
Feb 18 1

Explaining Sources of Uncertainty in Automated Fact-Checking

Understanding sources of a model's uncertainty regarding its predictions is crucial for effective human-AI collaboration. Prior work proposes using numerical uncertainty or hedges ("I'm not sure, but ..."), which do not explain uncertainty that arises from conflicting evidence, leaving users unable to resolve disagreements or rely on the output. We introduce CLUE (Conflict-and-Agreement-aware Language-model Uncertainty Explanations), the first framework to generate natural language explanations of model uncertainty by (i) identifying relationships between spans of text that expose claim-evidence or inter-evidence conflicts and agreements that drive the model's predictive uncertainty in an unsupervised way, and (ii) generating explanations via prompting and attention steering that verbalize these critical interactions. Across three language models and two fact-checking datasets, we show that CLUE produces explanations that are more faithful to the model's uncertainty and more consistent with fact-checking decisions than prompting for uncertainty explanations without span-interaction guidance. Human evaluators judge our explanations to be more helpful, more informative, less redundant, and more logically consistent with the input than this baseline. CLUE requires no fine-tuning or architectural changes, making it plug-and-play for any white-box language model. By explicitly linking uncertainty to evidence conflicts, it offers practical support for fact-checking and generalises readily to other tasks that require reasoning over complex information.

  • 4 authors
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May 23 1

A Comprehensive Survey on Self-Interpretable Neural Networks

Neural networks have achieved remarkable success across various fields. However, the lack of interpretability limits their practical use, particularly in critical decision-making scenarios. Post-hoc interpretability, which provides explanations for pre-trained models, is often at risk of robustness and fidelity. This has inspired a rising interest in self-interpretable neural networks, which inherently reveal the prediction rationale through the model structures. Although there exist surveys on post-hoc interpretability, a comprehensive and systematic survey of self-interpretable neural networks is still missing. To address this gap, we first collect and review existing works on self-interpretable neural networks and provide a structured summary of their methodologies from five key perspectives: attribution-based, function-based, concept-based, prototype-based, and rule-based self-interpretation. We also present concrete, visualized examples of model explanations and discuss their applicability across diverse scenarios, including image, text, graph data, and deep reinforcement learning. Additionally, we summarize existing evaluation metrics for self-interpretability and identify open challenges in this field, offering insights for future research. To support ongoing developments, we present a publicly accessible resource to track advancements in this domain: https://github.com/yangji721/Awesome-Self-Interpretable-Neural-Network.

  • 10 authors
·
Jan 26

Zero-Effort Image-to-Music Generation: An Interpretable RAG-based VLM Approach

Recently, Image-to-Music (I2M) generation has garnered significant attention, with potential applications in fields such as gaming, advertising, and multi-modal art creation. However, due to the ambiguous and subjective nature of I2M tasks, most end-to-end methods lack interpretability, leaving users puzzled about the generation results. Even methods based on emotion mapping face controversy, as emotion represents only a singular aspect of art. Additionally, most learning-based methods require substantial computational resources and large datasets for training, hindering accessibility for common users. To address these challenges, we propose the first Vision Language Model (VLM)-based I2M framework that offers high interpretability and low computational cost. Specifically, we utilize ABC notation to bridge the text and music modalities, enabling the VLM to generate music using natural language. We then apply multi-modal Retrieval-Augmented Generation (RAG) and self-refinement techniques to allow the VLM to produce high-quality music without external training. Furthermore, we leverage the generated motivations in text and the attention maps from the VLM to provide explanations for the generated results in both text and image modalities. To validate our method, we conduct both human studies and machine evaluations, where our method outperforms others in terms of music quality and music-image consistency, indicating promising results. Our code is available at https://github.com/RS2002/Image2Music .

  • 3 authors
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Sep 26

SOUL: Towards Sentiment and Opinion Understanding of Language

Sentiment analysis is a well-established natural language processing task, with sentiment polarity classification being one of its most popular and representative tasks. However, despite the success of pre-trained language models in this area, they often fall short of capturing the broader complexities of sentiment analysis. To address this issue, we propose a new task called Sentiment and Opinion Understanding of Language (SOUL). SOUL aims to evaluate sentiment understanding through two subtasks: Review Comprehension (RC) and Justification Generation (JG). RC seeks to validate statements that focus on subjective information based on a review text, while JG requires models to provide explanations for their sentiment predictions. To enable comprehensive evaluation, we annotate a new dataset comprising 15,028 statements from 3,638 reviews. Experimental results indicate that SOUL is a challenging task for both small and large language models, with a performance gap of up to 27% when compared to human performance. Furthermore, evaluations conducted with both human experts and GPT-4 highlight the limitations of the small language model in generating reasoning-based justifications. These findings underscore the challenging nature of the SOUL task for existing models, emphasizing the need for further advancements in sentiment analysis to address its complexities. The new dataset and code are available at https://github.com/DAMO-NLP-SG/SOUL.

  • 4 authors
·
Oct 27, 2023

Metabook: An Automatically Generated Augmented Reality Storybook Interaction System to Improve Children's Engagement in Storytelling

Storytelling serves as a crucial avenue for children to acquire knowledge, offering numerous benefits such as enhancing children's sensitivity to various forms of syntax, diction, and rhetoric; recognizing patterns in language and human experience; stimulating creativity; and providing practice in problem-solving, decision-making, and evaluation. However, current storytelling book facing these problems:1.Traditional 3D storybooks lack flexibility in dealing with text changing, as adding a new story requires remaking of the 3D book by artists. 2. Children often have many questions after reading stories, but traditional 3D books are unable to provide answers or explanations for children.3.Children can easily feel bored when reading text, and traditional 3D books still rely on text to tell stories, thus limiting their ability to increase children's enthusiasm for reading. So, we propose the Metabook: an automatically generated interactive 3D storybook. Our main contributions are as follows: First, we propose a story to 3D generation scheme, enabling 3D books to be automatically generated based on stories. Next, we introduce cartoon Metahumans for storytelling, utilizing lip-syncing and eye-tracking technology to enable facial interaction with children, enhancing the fun of reading. Last but not least, we connect GPT-4 to the brain of the metahuman, which provides answers and explanations to the questions children have after reading.

  • 3 authors
·
May 22, 2024

Towards Explainable Harmful Meme Detection through Multimodal Debate between Large Language Models

The age of social media is flooded with Internet memes, necessitating a clear grasp and effective identification of harmful ones. This task presents a significant challenge due to the implicit meaning embedded in memes, which is not explicitly conveyed through the surface text and image. However, existing harmful meme detection methods do not present readable explanations that unveil such implicit meaning to support their detection decisions. In this paper, we propose an explainable approach to detect harmful memes, achieved through reasoning over conflicting rationales from both harmless and harmful positions. Specifically, inspired by the powerful capacity of Large Language Models (LLMs) on text generation and reasoning, we first elicit multimodal debate between LLMs to generate the explanations derived from the contradictory arguments. Then we propose to fine-tune a small language model as the debate judge for harmfulness inference, to facilitate multimodal fusion between the harmfulness rationales and the intrinsic multimodal information within memes. In this way, our model is empowered to perform dialectical reasoning over intricate and implicit harm-indicative patterns, utilizing multimodal explanations originating from both harmless and harmful arguments. Extensive experiments on three public meme datasets demonstrate that our harmful meme detection approach achieves much better performance than state-of-the-art methods and exhibits a superior capacity for explaining the meme harmfulness of the model predictions.

  • 6 authors
·
Jan 24, 2024

Improving Medical Reasoning through Retrieval and Self-Reflection with Retrieval-Augmented Large Language Models

Recent proprietary large language models (LLMs), such as GPT-4, have achieved a milestone in tackling diverse challenges in the biomedical domain, ranging from multiple-choice questions to long-form generations. To address challenges that still cannot be handled with the encoded knowledge of LLMs, various retrieval-augmented generation (RAG) methods have been developed by searching documents from the knowledge corpus and appending them unconditionally or selectively to the input of LLMs for generation. However, when applying existing methods to different domain-specific problems, poor generalization becomes apparent, leading to fetching incorrect documents or making inaccurate judgments. In this paper, we introduce Self-BioRAG, a framework reliable for biomedical text that specializes in generating explanations, retrieving domain-specific documents, and self-reflecting generated responses. We utilize 84k filtered biomedical instruction sets to train Self-BioRAG that can assess its generated explanations with customized reflective tokens. Our work proves that domain-specific components, such as a retriever, domain-related document corpus, and instruction sets are necessary for adhering to domain-related instructions. Using three major medical question-answering benchmark datasets, experimental results of Self-BioRAG demonstrate significant performance gains by achieving a 7.2% absolute improvement on average over the state-of-the-art open-foundation model with a parameter size of 7B or less. Overall, we analyze that Self-BioRAG finds the clues in the question, retrieves relevant documents if needed, and understands how to answer with information from retrieved documents and encoded knowledge as a medical expert does. We release our data and code for training our framework components and model weights (7B and 13B) to enhance capabilities in biomedical and clinical domains.

  • 4 authors
·
Jan 26, 2024

DeViL: Decoding Vision features into Language

Post-hoc explanation methods have often been criticised for abstracting away the decision-making process of deep neural networks. In this work, we would like to provide natural language descriptions for what different layers of a vision backbone have learned. Our DeViL method decodes vision features into language, not only highlighting the attribution locations but also generating textual descriptions of visual features at different layers of the network. We train a transformer network to translate individual image features of any vision layer into a prompt that a separate off-the-shelf language model decodes into natural language. By employing dropout both per-layer and per-spatial-location, our model can generalize training on image-text pairs to generate localized explanations. As it uses a pre-trained language model, our approach is fast to train, can be applied to any vision backbone, and produces textual descriptions at different layers of the vision network. Moreover, DeViL can create open-vocabulary attribution maps corresponding to words or phrases even outside the training scope of the vision model. We demonstrate that DeViL generates textual descriptions relevant to the image content on CC3M surpassing previous lightweight captioning models and attribution maps uncovering the learned concepts of the vision backbone. Finally, we show DeViL also outperforms the current state-of-the-art on the neuron-wise descriptions of the MILANNOTATIONS dataset. Code available at https://github.com/ExplainableML/DeViL

  • 4 authors
·
Sep 4, 2023

Explaining multimodal LLMs via intra-modal token interactions

Multimodal Large Language Models (MLLMs) have achieved remarkable success across diverse vision-language tasks, yet their internal decision-making mechanisms remain insufficiently understood. Existing interpretability research has primarily focused on cross-modal attribution, identifying which image regions the model attends to during output generation. However, these approaches often overlook intra-modal dependencies. In the visual modality, attributing importance to isolated image patches ignores spatial context due to limited receptive fields, resulting in fragmented and noisy explanations. In the textual modality, reliance on preceding tokens introduces spurious activations. Failing to effectively mitigate these interference compromises attribution fidelity. To address these limitations, we propose enhancing interpretability by leveraging intra-modal interaction. For the visual branch, we introduce Multi-Scale Explanation Aggregation (MSEA), which aggregates attributions over multi-scale inputs to dynamically adjust receptive fields, producing more holistic and spatially coherent visual explanations. For the textual branch, we propose Activation Ranking Correlation (ARC), which measures the relevance of contextual tokens to the current token via alignment of their top-k prediction rankings. ARC leverages this relevance to suppress spurious activations from irrelevant contexts while preserving semantically coherent ones. Extensive experiments across state-of-the-art MLLMs and benchmark datasets demonstrate that our approach consistently outperforms existing interpretability methods, yielding more faithful and fine-grained explanations of model behavior.

  • 8 authors
·
Sep 26

TalkToModel: Explaining Machine Learning Models with Interactive Natural Language Conversations

Machine Learning (ML) models are increasingly used to make critical decisions in real-world applications, yet they have become more complex, making them harder to understand. To this end, researchers have proposed several techniques to explain model predictions. However, practitioners struggle to use these explainability techniques because they often do not know which one to choose and how to interpret the results of the explanations. In this work, we address these challenges by introducing TalkToModel: an interactive dialogue system for explaining machine learning models through conversations. Specifically, TalkToModel comprises of three key components: 1) a natural language interface for engaging in conversations, making ML model explainability highly accessible, 2) a dialogue engine that adapts to any tabular model and dataset, interprets natural language, maps it to appropriate explanations, and generates text responses, and 3) an execution component that constructs the explanations. We carried out extensive quantitative and human subject evaluations of TalkToModel. Overall, we found the conversational system understands user inputs on novel datasets and models with high accuracy, demonstrating the system's capacity to generalize to new situations. In real-world evaluations with humans, 73% of healthcare workers (e.g., doctors and nurses) agreed they would use TalkToModel over baseline point-and-click systems for explainability in a disease prediction task, and 85% of ML professionals agreed TalkToModel was easier to use for computing explanations. Our findings demonstrate that TalkToModel is more effective for model explainability than existing systems, introducing a new category of explainability tools for practitioners. Code & demo released here: https://github.com/dylan-slack/TalkToModel.

  • 4 authors
·
Jul 8, 2022

X-Node: Self-Explanation is All We Need

Graph neural networks (GNNs) have achieved state-of-the-art results in computer vision and medical image classification tasks by capturing structural dependencies across data instances. However, their decision-making remains largely opaque, limiting their trustworthiness in high-stakes clinical applications where interpretability is essential. Existing explainability techniques for GNNs are typically post-hoc and global, offering limited insight into individual node decisions or local reasoning. We introduce X-Node, a self-explaining GNN framework in which each node generates its own explanation as part of the prediction process. For every node, we construct a structured context vector encoding interpretable cues such as degree, centrality, clustering, feature saliency, and label agreement within its local topology. A lightweight Reasoner module maps this context into a compact explanation vector, which serves three purposes: (1) reconstructing the node's latent embedding via a decoder to enforce faithfulness, (2) generating a natural language explanation using a pre-trained LLM (e.g., Grok or Gemini), and (3) guiding the GNN itself via a "text-injection" mechanism that feeds explanations back into the message-passing pipeline. We evaluate X-Node on two graph datasets derived from MedMNIST and MorphoMNIST, integrating it with GCN, GAT, and GIN backbones. Our results show that X-Node maintains competitive classification accuracy while producing faithful, per-node explanations. Repository: https://github.com/basiralab/X-Node.

  • 2 authors
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Aug 14 2

What indeed can GPT models do in chemistry? A comprehensive benchmark on eight tasks

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been rapidly applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to advance the field of chemistry remains unclear. In this paper,we establish a comprehensive benchmark containing 8 practical chemistry tasks, including 1) name prediction, 2) property prediction, 3) yield prediction, 4) reaction prediction, 5) retrosynthesis (prediction of reactants from products), 6)text-based molecule design, 7) molecule captioning, and 8) reagent selection. Our analysis draws on widely recognized datasets including BBBP, Tox21, PubChem, USPTO, and ChEBI, facilitating a broad exploration of the capacities of LLMs within the context of practical chemistry. Three GPT models (GPT-4, GPT-3.5,and Davinci-003) are evaluated for each chemistry task in zero-shot and few-shot in-context learning settings with carefully selected demonstration examples and specially crafted prompts. The key results of our investigation are 1) GPT-4 outperforms the other two models among the three evaluated; 2) GPT models exhibit less competitive performance in tasks demanding precise understanding of molecular SMILES representation, such as reaction prediction and retrosynthesis;3) GPT models demonstrate strong capabilities in text-related explanation tasks such as molecule captioning; and 4) GPT models exhibit comparable or better performance to classical machine learning models when applied to chemical problems that can be transformed into classification or ranking tasks, such as property prediction, and yield prediction.

  • 8 authors
·
May 27, 2023