Daily Papers

Real-time safety filtering for large language model (LLM) applications requires classifiers that can detect unsafe prompts, toxic language, jailbreak attempts, and unsafe responses without the cost profile of large guardrail models, and that can distinguish benign sensitive text from genuinely covert harmful content. In this paper, we introduce Opir, a family of encoder-based guardrail models built on the GLiClass architecture. Opir includes multi-task models for binary safe/unsafe classification, multi-label toxicity classification, jailbreak classification, and zero-shot unsafe prompt and response categorization. We also release edge variants with fewer than 100M parameters dedicated to binary safe/unsafe categorization. The models are trained on a three-level taxonomy containing 996 categories across 16 top-level labels, 126 mid-level labels, and 854 leaf labels. Opir's training data combines taxonomy-grounded unsafe prompts, adversarially mined hard negatives, benign safety-preserving examples, generated response examples, multilingual translations, and portions of the Aegis2 and WildGuard training subsets. We also open-sourced an evaluation harness that supports GLiClass and GLiNER2 backends as well as decoder-based models, and covers binary safety classification, multi-label categorization, toxicity, jailbreak detection, prompt safety, response safety, response refusal, and prompt subcategory views across public benchmark families. Across an expanded comparison spanning 12 safety-classification tasks and 17 category tasks against eight contemporary guardrail systems -- including both GLiNER2-based and generative guardrail models -- Opir variants are competitive on or ahead of the strongest open-weight baselines on the majority of benchmark datasets while operating with a substantially smaller deployment footprint.

Hate speech and toxic comments are a common concern of social media platform users. Although these comments are, fortunately, the minority in these platforms, they are still capable of causing harm. Therefore, identifying these comments is an important task for studying and preventing the proliferation of toxicity in social media. Previous work in automatically detecting toxic comments focus mainly in English, with very few work in languages like Brazilian Portuguese. In this paper, we propose a new large-scale dataset for Brazilian Portuguese with tweets annotated as either toxic or non-toxic or in different types of toxicity. We present our dataset collection and annotation process, where we aimed to select candidates covering multiple demographic groups. State-of-the-art BERT models were able to achieve 76% macro-F1 score using monolingual data in the binary case. We also show that large-scale monolingual data is still needed to create more accurate models, despite recent advances in multilingual approaches. An error analysis and experiments with multi-label classification show the difficulty of classifying certain types of toxic comments that appear less frequently in our data and highlights the need to develop models that are aware of different categories of toxicity.

Toxic language includes content that is offensive, abusive, or that promotes harm. Progress in preventing toxic output from large language models (LLMs) is hampered by inconsistent definitions of toxicity. We introduce TRuST, a large-scale dataset that unifies and expands prior resources through a carefully synthesized definition of toxicity, and corresponding annotation scheme. It consists of ~300k annotations, with high-quality human annotation on ~11k. To ensure high-quality, we designed a rigorous, multi-stage human annotation process, and evaluated the diversity of the annotators. Then we benchmarked state-of-the-art LLMs and pre-trained models on three tasks: toxicity detection, identification of the target group, and of toxic words. Our results indicate that fine-tuned PLMs outperform LLMs on the three tasks, and that current reasoning models do not reliably improve performance. TRuST constitutes one of the most comprehensive resources for evaluating and mitigating LLM toxicity, and other research in socially-aware and safer language technologies.

Large language models (LM) generate remarkably fluent text and can be efficiently adapted across NLP tasks. Measuring and guaranteeing the quality of generated text in terms of safety is imperative for deploying LMs in the real world; to this end, prior work often relies on automatic evaluation of LM toxicity. We critically discuss this approach, evaluate several toxicity mitigation strategies with respect to both automatic and human evaluation, and analyze consequences of toxicity mitigation in terms of model bias and LM quality. We demonstrate that while basic intervention strategies can effectively optimize previously established automatic metrics on the RealToxicityPrompts dataset, this comes at the cost of reduced LM coverage for both texts about, and dialects of, marginalized groups. Additionally, we find that human raters often disagree with high automatic toxicity scores after strong toxicity reduction interventions -- highlighting further the nuances involved in careful evaluation of LM toxicity.

Pretraining datasets are foundational to the development of multimodal models, yet they often have inherent biases and toxic content from the web-scale corpora they are sourced from. In this paper, we investigate the prevalence of toxicity in LLaVA image-text pretraining dataset, examining how harmful content manifests in different modalities. We present a comprehensive analysis of common toxicity categories and propose targeted mitigation strategies, resulting in the creation of a refined toxicity-mitigated dataset. This dataset removes 7,531 of toxic image-text pairs in the LLaVA pre-training dataset. We offer guidelines for implementing robust toxicity detection pipelines. Our findings underscore the need to actively identify and filter toxic content - such as hate speech, explicit imagery, and targeted harassment - to build more responsible and equitable multimodal systems. The toxicity-mitigated dataset is open source and is available for further research.

Drug toxicity remains a major challenge in pharmaceutical development. Recent machine learning models have improved in silico toxicity prediction, but their reliance on annotated data and lack of interpretability limit their applicability. This limits their ability to capture organ-specific toxicities driven by complex biological mechanisms. Large language models (LLMs) offer a promising alternative through step-by-step reasoning and integration of textual data, yet prior approaches lack biological context and transparent rationale. To address this issue, we propose CoTox, a novel framework that integrates LLM with chain-of-thought (CoT) reasoning for multi-toxicity prediction. CoTox combines chemical structure data, biological pathways, and gene ontology (GO) terms to generate interpretable toxicity predictions through step-by-step reasoning. Using GPT-4o, we show that CoTox outperforms both traditional machine learning and deep learning model. We further examine its performance across various LLMs to identify where CoTox is most effective. Additionally, we find that representing chemical structures with IUPAC names, which are easier for LLMs to understand than SMILES, enhances the model's reasoning ability and improves predictive performance. To demonstrate its practical utility in drug development, we simulate the treatment of relevant cell types with drug and incorporated the resulting biological context into the CoTox framework. This approach allow CoTox to generate toxicity predictions aligned with physiological responses, as shown in case study. This result highlights the potential of LLM-based frameworks to improve interpretability and support early-stage drug safety assessment. The code and prompt used in this work are available at https://github.com/dmis-lab/CoTox.

The task of toxicity detection is still a relevant task, especially in the context of safe and fair LMs development. Nevertheless, labeled binary toxicity classification corpora are not available for all languages, which is understandable given the resource-intensive nature of the annotation process. Ukrainian, in particular, is among the languages lacking such resources. To our knowledge, there has been no existing toxicity classification corpus in Ukrainian. In this study, we aim to fill this gap by investigating cross-lingual knowledge transfer techniques and creating labeled corpora by: (i)~translating from an English corpus, (ii)~filtering toxic samples using keywords, and (iii)~annotating with crowdsourcing. We compare LLMs prompting and other cross-lingual transfer approaches with and without fine-tuning offering insights into the most robust and efficient baselines.

Existing toxic detection models face significant limitations, such as lack of transparency, customization, and reproducibility. These challenges stem from the closed-source nature of their training data and the paucity of explanations for their evaluation mechanism. To address these issues, we propose a dataset creation mechanism that integrates voting and chain-of-thought processes, producing a high-quality open-source dataset for toxic content detection. Our methodology ensures diverse classification metrics for each sample and includes both classification scores and explanatory reasoning for the classifications. We utilize the dataset created through our proposed mechanism to train our model, which is then compared against existing widely-used detectors. Our approach not only enhances transparency and customizability but also facilitates better fine-tuning for specific use cases. This work contributes a robust framework for developing toxic content detection models, emphasizing openness and adaptability, thus paving the way for more effective and user-specific content moderation solutions.

Large language models (LLMs) have become integral to various real-world applications, leveraging massive, web-sourced datasets like Common Crawl, C4, and FineWeb for pretraining. While these datasets provide linguistic data essential for high-quality natural language generation, they often contain harmful content, such as hate speech, misinformation, and biased narratives. Training LLMs on such unfiltered data risks perpetuating toxic behaviors, spreading misinformation, and amplifying societal biases which can undermine trust in LLM-driven applications and raise ethical concerns about their use. This paper presents a large-scale analysis of inappropriate content across these datasets, offering a comprehensive taxonomy that categorizes harmful webpages into Topical and Toxic based on their intent. We also introduce a prompt evaluation dataset, a high-accuracy Topical and Toxic Prompt (TTP), and a transformer-based model (HarmFormer) for content filtering. Additionally, we create a new multi-harm open-ended toxicity benchmark (HAVOC) and provide crucial insights into how models respond to adversarial toxic inputs. Upon publishing, we will also opensource our model signal on the entire C4 dataset. Our work offers insights into ensuring safer LLM pretraining and serves as a resource for Responsible AI (RAI) compliance.

Recent advances in large language models (LLMs) have led to their extensive global deployment, and ensuring their safety calls for comprehensive and multilingual toxicity evaluations. However, existing toxicity benchmarks are overwhelmingly focused on English, posing serious risks to deploying LLMs in other languages. We address this by introducing PolygloToxicityPrompts (PTP), the first large-scale multilingual toxicity evaluation benchmark of 425K naturally occurring prompts spanning 17 languages. We overcome the scarcity of naturally occurring toxicity in web-text and ensure coverage across languages with varying resources by automatically scraping over 100M web-text documents. Using PTP, we investigate research questions to study the impact of model size, prompt language, and instruction and preference-tuning methods on toxicity by benchmarking over 60 LLMs. Notably, we find that toxicity increases as language resources decrease or model size increases. Although instruction- and preference-tuning reduce toxicity, the choice of preference-tuning method does not have any significant impact. Our findings shed light on crucial shortcomings of LLM safeguarding and highlight areas for future research.

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.

Detecting toxic content using language models is crucial yet challenging. While substantial progress has been made in English, toxicity detection in French remains underdeveloped, primarily due to the lack of culturally relevant, large-scale datasets. In this work, we introduce TOXIFRENCH, a new public benchmark of 53,622 French online comments, constructed via a semi-automated annotation pipeline that reduces manual labeling to only 10% through high-confidence LLM-based pre-annotation and human verification. Then, we benchmark a broad range of models and uncover a counterintuitive insight: Small Language Models (SLMs) outperform many larger models in robustness and generalization under the toxicity detection task. Motivated by this finding, we propose a novel Chain-of-Thought (CoT) fine-tuning strategy using a dynamic weighted loss that progressively emphasizes the model's final decision, significantly improving faithfulness. Our fine-tuned 4B model achieves state-of-the-art performance, improving its F1 score by 13% over its baseline and outperforming LLMs such as GPT-40 and Gemini-2.5. Further evaluation on a cross-lingual toxicity benchmark demonstrates strong multilingual ability, suggesting that our methodology can be effectively extended to other languages and safety-critical classification tasks.

Polarization is defined as divisive opinions held by two or more groups on substantive issues. As the world's third-largest democracy, Indonesia faces growing concerns about the interplay between political polarization and online toxicity, which is often directed at vulnerable minority groups. Despite the importance of this issue, previous NLP research has not fully explored the relationship between toxicity and polarization. To bridge this gap, we present a novel multi-label Indonesian dataset that incorporates toxicity, polarization, and annotator demographic information. Benchmarking this dataset using BERT-base models and large language models (LLMs) shows that polarization information enhances toxicity classification, and vice versa. Furthermore, providing demographic information significantly improves the performance of polarization classification.

Prior works on detoxification are scattered in the sense that they do not cover all aspects of detoxification needed in a real-world scenario. Notably, prior works restrict the task of developing detoxification models to only a seen subset of platforms, leaving the question of how the models would perform on unseen platforms unexplored. Additionally, these works do not address non-detoxifiability, a phenomenon whereby the toxic text cannot be detoxified without altering the meaning. We propose GreenLLaMA, the first comprehensive end-to-end detoxification framework, which attempts to alleviate the aforementioned limitations. We first introduce a cross-platform pseudo-parallel corpus applying multi-step data processing and generation strategies leveraging ChatGPT. We then train a suite of detoxification models with our cross-platform corpus. We show that our detoxification models outperform the SoTA model trained with human-annotated parallel corpus. We further introduce explanation to promote transparency and trustworthiness. GreenLLaMA additionally offers a unique paraphrase detector especially dedicated for the detoxification task to tackle the non-detoxifiable cases. Through experimental analysis, we demonstrate the effectiveness of our cross-platform corpus and the robustness of GreenLLaMA against adversarial toxicity.

Large language models (LLMs) like ChatGPT and Gemini have significantly advanced natural language processing, enabling various applications such as chatbots and automated content generation. However, these models can be exploited by malicious individuals who craft toxic prompts to elicit harmful or unethical responses. These individuals often employ jailbreaking techniques to bypass safety mechanisms, highlighting the need for robust toxic prompt detection methods. Existing detection techniques, both blackbox and whitebox, face challenges related to the diversity of toxic prompts, scalability, and computational efficiency. In response, we propose ToxicDetector, a lightweight greybox method designed to efficiently detect toxic prompts in LLMs. ToxicDetector leverages LLMs to create toxic concept prompts, uses embedding vectors to form feature vectors, and employs a Multi-Layer Perceptron (MLP) classifier for prompt classification. Our evaluation on various versions of the LLama models, Gemma-2, and multiple datasets demonstrates that ToxicDetector achieves a high accuracy of 96.39\% and a low false positive rate of 2.00\%, outperforming state-of-the-art methods. Additionally, ToxicDetector's processing time of 0.0780 seconds per prompt makes it highly suitable for real-time applications. ToxicDetector achieves high accuracy, efficiency, and scalability, making it a practical method for toxic prompt detection in LLMs.

Modern Large Language Models (LLMs) are excellent at generating synthetic data. However, their performance in sensitive domains such as text detoxification has not received proper attention from the scientific community. This paper explores the possibility of using LLM-generated synthetic toxic data as an alternative to human-generated data for training models for detoxification. Using Llama 3 and Qwen activation-patched models, we generated synthetic toxic counterparts for neutral texts from ParaDetox and SST-2 datasets. Our experiments show that models fine-tuned on synthetic data consistently perform worse than those trained on human data, with a drop in performance of up to 30% in joint metrics. The root cause is identified as a critical lexical diversity gap: LLMs generate toxic content using a small, repetitive vocabulary of insults that fails to capture the nuances and variety of human toxicity. These findings highlight the limitations of current LLMs in this domain and emphasize the continued importance of diverse, human-annotated data for building robust detoxification systems.

We present an elegant and effective approach for addressing limitations in existing multi-label classification models by incorporating interaction matching, a concept shown to be useful for ad-hoc search result ranking. By performing soft n-gram interaction matching, we match labels with natural language descriptions (which are common to have in most multi-labeling tasks). Our approach can be used to enhance existing multi-label classification approaches, which are biased toward frequently-occurring labels. We evaluate our approach on two challenging tasks: automatic medical coding of clinical notes and automatic labeling of entities from software tutorial text. Our results show that our method can yield up to an 11% relative improvement in macro performance, with most of the gains stemming labels that appear infrequently in the training set (i.e., the long tail of labels).

Recent advances in large language models (LLMs) have enabled molecular reasoning for property prediction. However, toxicity arises from complex biological mechanisms beyond chemical structure, necessitating mechanistic reasoning for reliable prediction. Despite its importance, current benchmarks fail to systematically evaluate this capability. LLMs can generate fluent but biologically unfaithful explanations, making it difficult to assess whether predicted toxicities are grounded invalid mechanisms. To bridge this gap, we introduce ToxReason, a benchmark grounded in the Adverse Outcome Pathway (AOP) that evaluates organ-level toxicity reasoning across multiple organs. ToxReason integrates experimental drug-target interaction evidence with toxicity labels, requiring models to infer both toxic outcomes and their underlying mechanisms from Molecular Initiating Event (MIE) to Adverse Outcome (AO). Using ToxReason, we evaluate toxicity prediction performance and reasoning quality across diverse LLMs. We find that strong predictive performance does not necessarily imply reliable reasoning. Furthermore, we show that reasoning-aware training improves mechanistic reasoning and, consequently, toxicity prediction performance. Together, these results underscore the necessity of integrating reasoning into both evaluation and training for trustworthy toxicity modeling.

Acute poly-substance intoxication requires rapid, life-saving decisions under substantial uncertainty, as clinicians must rely on incomplete ingestion details and nonspecific symptoms. Effective diagnostic reasoning in this chaotic environment requires fusing unstructured, non-medical narratives (e.g. paramedic scene descriptions and unreliable patient self-reports or known histories), with structured medical data like vital signs. While Large Language Models (LLMs) show potential for processing such heterogeneous inputs, they struggle in this setting, often underperforming simple baselines that rely solely on patient histories. To address this, we present DeToxR (Decision-support for Toxicology with Reasoning), the first adaptation of Reinforcement Learning (RL) to emergency toxicology. We design a robust data-fusion engine for multi-label prediction across 14 substance classes based on an LLM finetuned with Group Relative Policy Optimization (GRPO). We optimize the model's reasoning directly using a clinical performance reward. By formulating a multi-label agreement metric as the reward signal, the model is explicitly penalized for missing co-ingested substances and hallucinating absent poisons. Our model significantly outperforms its unadapted base LLM counterpart and supervised baselines. Furthermore, in a clinical validation study, the model indicates a clinical advantage by outperforming an expert toxicologist in identifying the correct poisons (Micro-F1: 0.644 vs. 0.473). These results demonstrate the potential of RL-aligned LLMs to synthesize unstructured pre-clinical narratives and structured medical data for decision support in high-stakes environments.

Toxicity remains a leading cause of early-stage drug development failure. Despite advances in molecular design and property prediction, the task of molecular toxicity repair - generating structurally valid molecular alternatives with reduced toxicity - has not yet been systematically defined or benchmarked. To fill this gap, we introduce ToxiMol, the first benchmark task for general-purpose Multimodal Large Language Models (MLLMs) focused on molecular toxicity repair. We construct a standardized dataset covering 11 primary tasks and 560 representative toxic molecules spanning diverse mechanisms and granularities. We design a prompt annotation pipeline with mechanism-aware and task-adaptive capabilities, informed by expert toxicological knowledge. In parallel, we propose an automated evaluation framework, ToxiEval, which integrates toxicity endpoint prediction, synthetic accessibility, drug-likeness, and structural similarity into a high-throughput evaluation chain for repair success. We systematically assess nearly 30 mainstream general-purpose MLLMs and design multiple ablation studies to analyze key factors such as evaluation criteria, candidate diversity, and failure attribution. Experimental results show that although current MLLMs still face significant challenges on this task, they begin to demonstrate promising capabilities in toxicity understanding, semantic constraint adherence, and structure-aware molecule editing.

In multi-label classification, each example in a dataset may be annotated as belonging to one or more classes (or none of the classes). Example applications include image (or document) tagging where each possible tag either applies to a particular image (or document) or not. With many possible classes to consider, data annotators are likely to make errors when labeling such data in practice. Here we consider algorithms for finding mislabeled examples in multi-label classification datasets. We propose an extension of the Confident Learning framework to this setting, as well as a label quality score that ranks examples with label errors much higher than those which are correctly labeled. Both approaches can utilize any trained classifier. After demonstrating that our methodology empirically outperforms other algorithms for label error detection, we apply our approach to discover many label errors in the CelebA image tagging dataset.

Machine learning in high-stakes domains such as healthcare requires not only strong predictive performance but also reliable uncertainty quantification (UQ) to support human oversight. Multi-label text classification (MLTC) is a central task in this domain, yet remains challenging due to label imbalances, dependencies, and combinatorial complexity. Existing MLTC benchmarks are increasingly saturated and may be affected by training data contamination, making it difficult to distinguish genuine reasoning capabilities from memorization. We introduce MADE, a living MLTC benchmark derived from {m}edical device {ad}verse {e}vent reports and continuously updated with newly published reports to prevent contamination. MADE features a long-tailed distribution of hierarchical labels and enables reproducible evaluation with strict temporal splits. We establish baselines across more than 20 encoder- and decoder-only models under fine-tuning and few-shot settings (instruction-tuned/reasoning variants, local/API-accessible). We systematically assess entropy-/consistency-based and self-verbalized UQ methods. Results show clear trade-offs: smaller discriminatively fine-tuned decoders achieve the strongest head-to-tail accuracy while maintaining competitive UQ; generative fine-tuning delivers the most reliable UQ; large reasoning models improve performance on rare labels yet exhibit surprisingly weak UQ; and self-verbalized confidence is not a reliable proxy for uncertainty. Our work is publicly available at https://hhi.fraunhofer.de/aml-demonstrator/made-benchmark.

Current multimodal toxicity benchmarks typically use a single binary hatefulness label. This coarse approach conflates two fundamentally different characteristics of expression: tone and content. Drawing on communication science theory, we introduce a fine-grained annotation scheme that distinguishes two separable dimensions: incivility (rude or dismissive tone) and intolerance (content that attacks pluralism and targets groups or identities) and apply it to 2,030 memes from the Hateful Memes dataset. We evaluate different vision-language models under coarse-label training, transfer learning across label schemes and a joint learning approach that combines the coarse hatefulness label with our fine-grained annotations. Our results show that fine-grained annotations complement existing coarse labels and, when used jointly, improve overall model performance. Moreover, models trained with the fine-grained scheme exhibit more balanced moderation-relevant error profiles and are less prone to under-detection of harmful content than models trained on hatefulness labels alone (FNR-FPR, the difference between false negative and false positive rates: 0.74 to 0.42 for LLaVA-1.6-Mistral-7B; 0.54 to 0.28 for Qwen2.5-VL-7B). This work contributes to data-centric approaches in content moderation by improving the reliability and accuracy of moderation systems through enhanced data quality. Overall, combining both coarse and fine-grained labels provides a practical route to more reliable multimodal moderation.

Large language models (LLMs) have become integral to our professional workflows and daily lives. Nevertheless, these machine companions of ours have a critical flaw: the huge amount of data which endows them with vast and diverse knowledge, also exposes them to the inevitable toxicity and bias. While most LLMs incorporate defense mechanisms to prevent the generation of harmful content, these safeguards can be easily bypassed with minimal prompt engineering. In this paper, we introduce the new Thoroughly Engineered Toxicity (TET) dataset, comprising manually crafted prompts designed to nullify the protective layers of such models. Through extensive evaluations, we demonstrate the pivotal role of TET in providing a rigorous benchmark for evaluation of toxicity awareness in several popular LLMs: it highlights the toxicity in the LLMs that might remain hidden when using normal prompts, thus revealing subtler issues in their behavior.

Biased associations have been a challenge in the development of classifiers for detecting toxic language, hindering both fairness and accuracy. As potential solutions, we investigate recently introduced debiasing methods for text classification datasets and models, as applied to toxic language detection. Our focus is on lexical (e.g., swear words, slurs, identity mentions) and dialectal markers (specifically African American English). Our comprehensive experiments establish that existing methods are limited in their ability to prevent biased behavior in current toxicity detectors. We then propose an automatic, dialect-aware data correction method, as a proof-of-concept. Despite the use of synthetic labels, this method reduces dialectal associations with toxicity. Overall, our findings show that debiasing a model trained on biased toxic language data is not as effective as simply relabeling the data to remove existing biases.

As large language models become increasingly integrated into daily life, detecting implicit toxicity across diverse contexts is crucial. To this end, we introduce LifeTox, a dataset designed for identifying implicit toxicity within a broad range of advice-seeking scenarios. Unlike existing safety datasets, LifeTox comprises diverse contexts derived from personal experiences through open-ended questions. Experiments demonstrate that RoBERTa fine-tuned on LifeTox matches or surpasses the zero-shot performance of large language models in toxicity classification tasks. These results underscore the efficacy of LifeTox in addressing the complex challenges inherent in implicit toxicity.

Large Language Models (LLMs) are powerful text generators, yet they can produce toxic or harmful content even when given seemingly harmless prompts. This presents a serious safety challenge and can cause real-world harm. Toxicity is often subtle and context-dependent, making it difficult to detect at the token level or through coarse sentence-level signals. Moreover, efforts to mitigate toxicity often face a trade-off between safety and the coherence, or fluency of the generated text. In this work, we present a targeted subspace intervention strategy for identifying and suppressing hidden toxic patterns from underlying model representations, while preserving overall ability to generate safe fluent content. On the RealToxicityPrompts, our method achieves strong mitigation performance compared to existing baselines, with minimal impact on inference complexity. Across multiple LLMs, our approach reduces toxicity of state-of-the-art detoxification systems by 8-20%, while maintaining comparable fluency. Through extensive quantitative and qualitative analyses, we show that our approach achieves effective toxicity reduction without impairing generative performance, consistently outperforming existing baselines.

Toxic language detection systems often falsely flag text that contains minority group mentions as toxic, as those groups are often the targets of online hate. Such over-reliance on spurious correlations also causes systems to struggle with detecting implicitly toxic language. To help mitigate these issues, we create ToxiGen, a new large-scale and machine-generated dataset of 274k toxic and benign statements about 13 minority groups. We develop a demonstration-based prompting framework and an adversarial classifier-in-the-loop decoding method to generate subtly toxic and benign text with a massive pretrained language model. Controlling machine generation in this way allows ToxiGen to cover implicitly toxic text at a larger scale, and about more demographic groups, than previous resources of human-written text. We conduct a human evaluation on a challenging subset of ToxiGen and find that annotators struggle to distinguish machine-generated text from human-written language. We also find that 94.5% of toxic examples are labeled as hate speech by human annotators. Using three publicly-available datasets, we show that finetuning a toxicity classifier on our data improves its performance on human-written data substantially. We also demonstrate that ToxiGen can be used to fight machine-generated toxicity as finetuning improves the classifier significantly on our evaluation subset. Our code and data can be found at https://github.com/microsoft/ToxiGen.

Despite remarkable advances that large language models have achieved in chatbots, maintaining a non-toxic user-AI interactive environment has become increasingly critical nowadays. However, previous efforts in toxicity detection have been mostly based on benchmarks derived from social media content, leaving the unique challenges inherent to real-world user-AI interactions insufficiently explored. In this work, we introduce ToxicChat, a novel benchmark based on real user queries from an open-source chatbot. This benchmark contains the rich, nuanced phenomena that can be tricky for current toxicity detection models to identify, revealing a significant domain difference compared to social media content. Our systematic evaluation of models trained on existing toxicity datasets has shown their shortcomings when applied to this unique domain of ToxicChat. Our work illuminates the potentially overlooked challenges of toxicity detection in real-world user-AI conversations. In the future, ToxicChat can be a valuable resource to drive further advancements toward building a safe and healthy environment for user-AI interactions.

In the era of Large Language Models (LLMs), given their remarkable text understanding and generation abilities, there is an unprecedented opportunity to develop new, LLM-based methods for trustworthy medical knowledge synthesis, extraction and summarization. This paper focuses on the problem of Pharmacovigilance (PhV), where the significance and challenges lie in identifying Adverse Drug Events (ADEs) from diverse text sources, such as medical literature, clinical notes, and drug labels. Unfortunately, this task is hindered by factors including variations in the terminologies of drugs and outcomes, and ADE descriptions often being buried in large amounts of narrative text. We present MALADE, the first effective collaborative multi-agent system powered by LLM with Retrieval Augmented Generation for ADE extraction from drug label data. This technique involves augmenting a query to an LLM with relevant information extracted from text resources, and instructing the LLM to compose a response consistent with the augmented data. MALADE is a general LLM-agnostic architecture, and its unique capabilities are: (1) leveraging a variety of external sources, such as medical literature, drug labels, and FDA tools (e.g., OpenFDA drug information API), (2) extracting drug-outcome association in a structured format along with the strength of the association, and (3) providing explanations for established associations. Instantiated with GPT-4 Turbo or GPT-4o, and FDA drug label data, MALADE demonstrates its efficacy with an Area Under ROC Curve of 0.90 against the OMOP Ground Truth table of ADEs. Our implementation leverages the Langroid multi-agent LLM framework and can be found at https://github.com/jihyechoi77/malade.

The open-endedness of large language models (LLMs) combined with their impressive capabilities may lead to new safety issues when being exploited for malicious use. While recent studies primarily focus on probing toxic outputs that can be easily detected with existing toxicity classifiers, we show that LLMs can generate diverse implicit toxic outputs that are exceptionally difficult to detect via simply zero-shot prompting. Moreover, we propose a reinforcement learning (RL) based attacking method to further induce the implicit toxicity in LLMs. Specifically, we optimize the language model with a reward that prefers implicit toxic outputs to explicit toxic and non-toxic ones. Experiments on five widely-adopted toxicity classifiers demonstrate that the attack success rate can be significantly improved through RL fine-tuning. For instance, the RL-finetuned LLaMA-13B model achieves an attack success rate of 90.04% on BAD and 62.85% on Davinci003. Our findings suggest that LLMs pose a significant threat in generating undetectable implicit toxic outputs. We further show that fine-tuning toxicity classifiers on the annotated examples from our attacking method can effectively enhance their ability to detect LLM-generated implicit toxic language. The code is publicly available at https://github.com/thu-coai/Implicit-Toxicity.

Pretrained neural language models (LMs) are prone to generating racist, sexist, or otherwise toxic language which hinders their safe deployment. We investigate the extent to which pretrained LMs can be prompted to generate toxic language, and the effectiveness of controllable text generation algorithms at preventing such toxic degeneration. We create and release RealToxicityPrompts, a dataset of 100K naturally occurring, sentence-level prompts derived from a large corpus of English web text, paired with toxicity scores from a widely-used toxicity classifier. Using RealToxicityPrompts, we find that pretrained LMs can degenerate into toxic text even from seemingly innocuous prompts. We empirically assess several controllable generation methods, and find that while data- or compute-intensive methods (e.g., adaptive pretraining on non-toxic data) are more effective at steering away from toxicity than simpler solutions (e.g., banning "bad" words), no current method is failsafe against neural toxic degeneration. To pinpoint the potential cause of such persistent toxic degeneration, we analyze two web text corpora used to pretrain several LMs (including GPT-2; Radford et. al, 2019), and find a significant amount of offensive, factually unreliable, and otherwise toxic content. Our work provides a test bed for evaluating toxic generations by LMs and stresses the need for better data selection processes for pretraining.

Drug-side effect research is vital for understanding adverse reactions arising in complex multi-drug therapies. However, the scarcity of higher-order datasets that capture the combinatorial effects of multiple drugs severely limits progress in this field. Existing resources such as TWOSIDES primarily focus on pairwise interactions. To fill this critical gap, we introduce HODDI, the first Higher-Order Drug-Drug Interaction Dataset, constructed from U.S. Food and Drug Administration (FDA) Adverse Event Reporting System (FAERS) records spanning the past decade, to advance computational pharmacovigilance. HODDI contains 109,744 records involving 2,506 unique drugs and 4,569 unique side effects, specifically curated to capture multi-drug interactions and their collective impact on adverse effects. Comprehensive statistical analyses demonstrate HODDI's extensive coverage and robust analytical metrics, making it a valuable resource for studying higher-order drug relationships. Evaluating HODDI with multiple models, we found that simple Multi-Layer Perceptron (MLP) can outperform graph models, while hypergraph models demonstrate superior performance in capturing complex multi-drug interactions, further validating HODDI's effectiveness. Our findings highlight the inherent value of higher-order information in drug-side effect prediction and position HODDI as a benchmark dataset for advancing research in pharmacovigilance, drug safety, and personalized medicine. The dataset and codes are available at https://github.com/TIML-Group/HODDI.

In large language model (LLM) pretraining, data quality is believed to determine model quality. In this paper, we re-examine the notion of "quality" from the perspective of pre- and post-training co-design. Specifically, we explore the possibility that pre-training on more toxic data can lead to better control in post-training, ultimately decreasing a model's output toxicity. First, we use a toy experiment to study how data composition affects the geometry of features in the representation space. Next, through controlled experiments with Olmo-1B models trained on varying ratios of clean and toxic data, we find that the concept of toxicity enjoys a less entangled linear representation as the proportion of toxic data increases. Furthermore, we show that although toxic data increases the generational toxicity of the base model, it also makes the toxicity easier to remove. Evaluations on Toxigen and Real Toxicity Prompts demonstrate that models trained on toxic data achieve a better trade-off between reducing generational toxicity and preserving general capabilities when detoxifying techniques such as inference-time intervention (ITI) are applied. Our findings suggest that, with post-training taken into account, bad data may lead to good models.

Toxic conversations during software development interactions may have serious repercussions on a Free and Open Source Software (FOSS) development project. For example, victims of toxic conversations may become afraid to express themselves, therefore get demotivated, and may eventually leave the project. Automated filtering of toxic conversations may help a FOSS community to maintain healthy interactions among its members. However, off-the-shelf toxicity detectors perform poorly on Software Engineering (SE) datasets, such as one curated from code review comments. To encounter this challenge, we present ToxiCR, a supervised learning-based toxicity identification tool for code review interactions. ToxiCR includes a choice to select one of the ten supervised learning algorithms, an option to select text vectorization techniques, eight preprocessing steps, and a large-scale labeled dataset of 19,571 code review comments. Two out of those eight preprocessing steps are SE domain specific. With our rigorous evaluation of the models with various combinations of preprocessing steps and vectorization techniques, we have identified the best combination for our dataset that boosts 95.8% accuracy and 88.9% F1 score. ToxiCR significantly outperforms existing toxicity detectors on our dataset. We have released our dataset, pre-trained models, evaluation results, and source code publicly available at: https://github.com/WSU-SEAL/ToxiCR

Generic `toxicity' classifiers continue to be used for evaluating the potential for harm in natural language generation, despite mounting evidence of their shortcomings. We consider the challenge of measuring misogyny in natural language generation, and argue that generic `toxicity' classifiers are inadequate for this task. We use data from two well-characterised `Incel' communities on Reddit that differ primarily in their degrees of misogyny to construct a pair of training corpora which we use to fine-tune two language models. We show that an open source `toxicity' classifier is unable to distinguish meaningfully between generations from these models. We contrast this with a misogyny-specific lexicon recently proposed by feminist subject-matter experts, demonstrating that, despite the limitations of simple lexicon-based approaches, this shows promise as a benchmark to evaluate language models for misogyny, and that it is sensitive enough to reveal the known differences in these Reddit communities. Our preliminary findings highlight the limitations of a generic approach to evaluating harms, and further emphasise the need for careful benchmark design and selection in natural language evaluation.

This paper presents Tiny-toxic-detector, a compact transformer-based model designed for toxic content detection. Despite having only 2.1 million parameters, Tiny-toxic-detector achieves competitive performance on benchmark datasets, with 90.97% accuracy on ToxiGen and 86.98% accuracy on the Jigsaw dataset, rivaling models over 50 times its size. This efficiency enables deployment in resource-constrained environments, addressing the need for effective content moderation tools that balance performance with computational efficiency. The model architecture features 4 transformer encoder layers, each with 2 attention heads, an embedding dimension of 64, and a feedforward dimension of 128. Trained on both public and private datasets, Tiny-toxic-detector demonstrates the potential of efficient, task-specific models for addressing online toxicity. The paper covers the model architecture, training process, performance benchmarks, and limitations, underscoring its suitability for applications such as social media monitoring and content moderation. By achieving results comparable to much larger models while significantly reducing computational demands, Tiny-toxic-detector represents progress toward more sustainable and scalable AI-driven content moderation solutions.

Traditional toxicity detection models have focused on the single utterance level without deeper understanding of context. We introduce CONDA, a new dataset for in-game toxic language detection enabling joint intent classification and slot filling analysis, which is the core task of Natural Language Understanding (NLU). The dataset consists of 45K utterances from 12K conversations from the chat logs of 1.9K completed Dota 2 matches. We propose a robust dual semantic-level toxicity framework, which handles utterance and token-level patterns, and rich contextual chatting history. Accompanying the dataset is a thorough in-game toxicity analysis, which provides comprehensive understanding of context at utterance, token, and dual levels. Inspired by NLU, we also apply its metrics to the toxicity detection tasks for assessing toxicity and game-specific aspects. We evaluate strong NLU models on CONDA, providing fine-grained results for different intent classes and slot classes. Furthermore, we examine the coverage of toxicity nature in our dataset by comparing it with other toxicity datasets.

Large language models (LLMs) and small language models (SLMs) are being adopted at remarkable speed, although their safety still remains a serious concern. With the advent of multilingual S/LLMs, the question now becomes a matter of scale: can we expand multilingual safety evaluations of these models with the same velocity at which they are deployed? To this end we introduce RTP-LX, a human-transcreated and human-annotated corpus of toxic prompts and outputs in 28 languages. RTP-LX follows participatory design practices, and a portion of the corpus is especially designed to detect culturally-specific toxic language. We evaluate seven S/LLMs on their ability to detect toxic content in a culturally-sensitive, multilingual scenario. We find that, although they typically score acceptably in terms of accuracy, they have low agreement with human judges when judging holistically the toxicity of a prompt, and have difficulty discerning harm in context-dependent scenarios, particularly with subtle-yet-harmful content (e.g. microagressions, bias). We release of this dataset to contribute to further reduce harmful uses of these models and improve their safe deployment.

Large Language Models have demonstrated impressive fluency across diverse tasks, yet their tendency to produce toxic content remains a critical challenge for AI safety and public trust. Existing toxicity mitigation approaches primarily manipulate individual neuron activations, but these methods suffer from instability, context dependence, and often compromise the model's core language abilities. To address these shortcomings, we investigate three key questions: the stability of neuron-level toxicity indicators, the advantages of structural (layer-wise) representations, and the interpretability of mechanisms driving toxic generation. Through extensive experiments on Jigsaw and ToxiCN datasets, we show that aggregated layer-wise features provide more robust signals than single neurons. Moreover, we observe conceptual limitations in prior works that conflate toxicity detection experts and generation experts within neuron-based interventions. To mitigate this, we propose a novel principled intervention technique, EigenShift, based on eigen-decomposition of the language model's final output layer. This method selectively targets generation-aligned components, enabling precise toxicity suppression without impairing linguistic competence. Our method requires no additional training or fine-tuning, incurs minimal computational cost, and is grounded in rigorous theoretical analysis.

This paper focuses on text detoxification, i.e., automatically converting toxic text into non-toxic text. This task contributes to safer and more respectful online communication and can be considered a Text Style Transfer (TST) task, where the text style changes while its content is preserved. We present three approaches: knowledge transfer from a similar task, multi-task learning approach, combining sequence-to-sequence modeling with various toxicity classification tasks, and delete and reconstruct approach. To support our research, we utilize a dataset provided by Dementieva et al.(2021), which contains multiple versions of detoxified texts corresponding to toxic texts. In our experiments, we selected the best variants through expert human annotators, creating a dataset where each toxic sentence is paired with a single, appropriate detoxified version. Additionally, we introduced a small Hindi parallel dataset, aligning with a part of the English dataset, suitable for evaluation purposes. Our results demonstrate that our approach effectively balances text detoxication while preserving the actual content and maintaining fluency.

Automatic toxic language detection is critical for creating safe, inclusive online spaces. However, it is a highly subjective task, with perceptions of toxic language shaped by community norms and lived experience. Existing toxicity detection models are typically trained on annotations that collapse diverse annotator perspectives into a single ground truth, erasing important context-specific notions of toxicity such as reclaimed language. To address this, we introduce MODELCITIZENS, a dataset of 6.8K social media posts and 40K toxicity annotations across diverse identity groups. To capture the role of conversational context on toxicity, typical of social media posts, we augment MODELCITIZENS posts with LLM-generated conversational scenarios. State-of-the-art toxicity detection tools (e.g. OpenAI Moderation API, GPT-o4-mini) underperform on MODELCITIZENS, with further degradation on context-augmented posts. Finally, we release LLAMACITIZEN-8B and GEMMACITIZEN-12B, LLaMA- and Gemma-based models finetuned on MODELCITIZENS, which outperform GPT-o4-mini by 5.5% on in-distribution evaluations. Our findings highlight the importance of community-informed annotation and modeling for inclusive content moderation. The data, models and code are available at https://github.com/asuvarna31/modelcitizens.

The real-world impact of polarization and toxicity in the online sphere marked the end of 2020 and the beginning of this year in a negative way. Semeval-2021, Task 5 - Toxic Spans Detection is based on a novel annotation of a subset of the Jigsaw Unintended Bias dataset and is the first language toxicity detection task dedicated to identifying the toxicity-level spans. For this task, participants had to automatically detect character spans in short comments that render the message as toxic. Our model considers applying Virtual Adversarial Training in a semi-supervised setting during the fine-tuning process of several Transformer-based models (i.e., BERT and RoBERTa), in combination with Conditional Random Fields. Our approach leads to performance improvements and more robust models, enabling us to achieve an F1-score of 65.73% in the official submission and an F1-score of 66.13% after further tuning during post-evaluation.

Large Language Models (LLMs) and Vision Language Models (VLMs) have recently shown promising capabilities in various scientific domain. In particular, these advances have opened new opportunities in drug discovery, where the ability to understand and modify molecular structures is critical for optimizing drug properties such as efficacy and toxicity. However, existing models and benchmarks often overlook toxicity-related challenges, focusing primarily on general property optimization without adequately addressing safety concerns. In addition, even existing toxicity repair benchmarks suffer from limited data diversity, low structural validity of generated molecules, and heavy reliance on proxy models for toxicity assessment. To address these limitations, we propose MolDeTox, a novel benchmark for molecular detoxification, designed to enable fine-grained and reliable evaluation of toxicity-aware molecular optimization across stepwise tasks. We evaluate a wide range of general-purpose LLMs and VLMs under diverse settings, and demonstrate that understanding and generating molecules at the fragment-level improves structural validity and enhances the quality of generated molecules. Moreover, through detailed task-level performance analysis, MolDeTox provides an interpretable benchmark that enables a deeper understanding of the detoxification process. Our dataset is available at : https://huggingface.co/datasets/MolDeTox/MolDeTox

Open-source large language models are becoming increasingly available and popular among researchers and practitioners. While significant progress has been made on open-weight models, open training data is a practice yet to be adopted by the leading open-weight models creators. At the same time, there researchers are working to make language models safer. We propose a data curation pipeline to reduce harmful outputs by models trained on public domain data. There are unique challenges to working with public domain data, as these sources differ from web text in both form and content. Many sources are historical documents and are the result of Optical Character Recognition (OCR). Consequently, current state-of-the-art approaches to toxicity filtering are often infeasible or inappropriate for open data models. In this paper, we introduce a new fully open-source pipeline for open-data toxicity filtering. Our contributions are threefold. We create a custom training dataset, ToxicCommons, which is composed of texts which have been classified across five different dimensions (racial/origin-based, gender/sex-based, religious, ability-based discrimination, and violence). We use this dataset to train a custom classifier, Celadon, that can be used to detect toxic content in open data more efficiently at a larger scale. Finally, we describe the balanced approach to content filtration that optimizes safety filtering with respect to the filtered data available for training.

Recent alignment algorithms such as direct preference optimization (DPO) have been developed to improve the safety of large language models (LLMs) by training these models to match human behaviors exemplified by preference data. However, these methods are both computationally intensive and lacking in controllability and transparency, making them prone to jailbreaking and inhibiting their widespread use. Furthermore, these tuning-based methods require large-scale preference data for training and are susceptible to noisy preference data. In this paper, we introduce a tuning-free alignment alternative (DeTox) and demonstrate its effectiveness under the use case of toxicity reduction. Grounded on theory from factor analysis, DeTox is a sample-efficient model editing approach that identifies a toxic subspace in the model parameter space and reduces model toxicity by projecting away the detected subspace. The toxic sub-space is identified by extracting preference data embeddings from the language model, and removing non-toxic information from these embeddings. We show that DeTox is more sample-efficient than DPO, further showcasing greater robustness to noisy data. Finally, we establish both theoretical and empirical connections between DeTox and DPO, showing that DeTox can be interpreted as a denoised version of a single DPO step.

Despite the considerable advancements in English LLMs, the progress in building comparable models for other languages has been hindered due to the scarcity of tailored resources. Our work aims to bridge this divide by introducing an expansive suite of resources specifically designed for the development of Indic LLMs, covering 22 languages, containing a total of 251B tokens and 74.8M instruction-response pairs. Recognizing the importance of both data quality and quantity, our approach combines highly curated manually verified data, unverified yet valuable data, and synthetic data. We build a clean, open-source pipeline for curating pre-training data from diverse sources, including websites, PDFs, and videos, incorporating best practices for crawling, cleaning, flagging, and deduplication. For instruction-fine tuning, we amalgamate existing Indic datasets, translate/transliterate English datasets into Indian languages, and utilize LLaMa2 and Mixtral models to create conversations grounded in articles from Indian Wikipedia and Wikihow. Additionally, we address toxicity alignment by generating toxic prompts for multiple scenarios and then generate non-toxic responses by feeding these toxic prompts to an aligned LLaMa2 model. We hope that the datasets, tools, and resources released as a part of this work will not only propel the research and development of Indic LLMs but also establish an open-source blueprint for extending such efforts to other languages. The data and other artifacts created as part of this work are released with permissive licenses.

Existing approaches to multilingual text detoxification are hampered by the scarcity of parallel multilingual datasets. In this work, we introduce a pipeline for the generation of multilingual parallel detoxification data. We also introduce SynthDetoxM, a manually collected and synthetically generated multilingual parallel text detoxification dataset comprising 16,000 high-quality detoxification sentence pairs across German, French, Spanish and Russian. The data was sourced from different toxicity evaluation datasets and then rewritten with nine modern open-source LLMs in few-shot setting. Our experiments demonstrate that models trained on the produced synthetic datasets have superior performance to those trained on the human-annotated MultiParaDetox dataset even in data limited setting. Models trained on SynthDetoxM outperform all evaluated LLMs in few-shot setting. We release our dataset and code to help further research in multilingual text detoxification.

Toxic text classification for online moderation remains challenging under extreme class imbalance, where rare but high-risk labels such as threat and severe_toxic are consistently underdetected by conventional models. We propose CoGate-LSTM, a parameter-efficient recurrent architecture built around a novel cosine-similarity feature gating mechanism that adaptively rescales token embeddings by their directional similarity to a learned toxicity prototype. Unlike token-position attention, the gate emphasizes feature directions most informative for minority toxic classes. The model combines frozen multi-source embeddings (GloVe, FastText, and BERT-CLS), a character-level BiLSTM, embedding-space SMOTE, and weighted focal loss. On the Jigsaw Toxic Comment benchmark, CoGate-LSTM achieves 0.881 macro-F1 (95% CI: [0.873, 0.889]) and 96.0% accuracy, outperforming fine-tuned BERT by 6.9 macro-F1 points (p < 0.001) and XGBoost by 4.7, while using only 7.3M parameters (about 15times fewer than BERT) and 48 ms CPU inference latency. Gains are strongest on minority labels, with F1 improvements of +71% for severe_toxic, +33% for threat, and +28% for identity_hate relative to fine-tuned BERT. Ablations identify cosine gating as the primary driver of performance (-4.8 macro-F1 when removed), with additional benefits from character-level fusion (-2.4) and multi-head attention (-2.9). CoGate-LSTM also transfers reasonably across datasets, reaching a 0.71 macro-F1 zero-shot on the Contextual Abuse Dataset and 0.73 with lightweight threshold adaptation. These results show that direction-aware feature gating offers an effective and efficient alternative to large, fully fine-tuned transformers for classifying imbalanced toxic comments.

Considerable effort has been dedicated to mitigating toxicity, but existing methods often require drastic modifications to model parameters or the use of computationally intensive auxiliary models. Furthermore, previous approaches have often neglected the crucial factor of language's evolving nature over time. In this work, we present a comprehensive perspective on toxicity mitigation that takes into account its changing nature. We introduce Goodtriever, a flexible methodology that matches the current state-of-the-art toxicity mitigation while achieving 43% relative latency reduction during inference and being more computationally efficient. By incorporating a retrieval-based approach at decoding time, Goodtriever enables toxicity-controlled text generation. Our research advocates for an increased focus on adaptable mitigation techniques, which better reflect the data drift models face when deployed in the wild. Code and data are available at https://github.com/for-ai/goodtriever.

Accurately classifying chemical structures is essential for cheminformatics and bioinformatics, including tasks such as identifying bioactive compounds of interest, screening molecules for toxicity to humans, finding non-organic compounds with desirable material properties, or organizing large chemical libraries for drug discovery or environmental monitoring. However, manual classification is labor-intensive and difficult to scale to large chemical databases. Existing automated approaches either rely on manually constructed classification rules, or the use of deep learning methods that lack explainability. This work presents an approach that uses generative artificial intelligence to automatically write chemical classifier programs for classes in the Chemical Entities of Biological Interest (ChEBI) database. These programs can be used for efficient deterministic run-time classification of SMILES structures, with natural language explanations. The programs themselves constitute an explainable computable ontological model of chemical class nomenclature, which we call the ChEBI Chemical Class Program Ontology (C3PO). We validated our approach against the ChEBI database, and compared our results against state of the art deep learning models. We also demonstrate the use of C3PO to classify out-of-distribution examples taken from metabolomics repositories and natural product databases. We also demonstrate the potential use of our approach to find systematic classification errors in existing chemical databases, and show how an ensemble artificial intelligence approach combining generated ontologies, automated literature search, and multimodal vision models can be used to pinpoint potential errors requiring expert validation

Existing knowledge distillation methods typically work by imparting the knowledge of output logits or intermediate feature maps from the teacher network to the student network, which is very successful in multi-class single-label learning. However, these methods can hardly be extended to the multi-label learning scenario, where each instance is associated with multiple semantic labels, because the prediction probabilities do not sum to one and feature maps of the whole example may ignore minor classes in such a scenario. In this paper, we propose a novel multi-label knowledge distillation method. On one hand, it exploits the informative semantic knowledge from the logits by dividing the multi-label learning problem into a set of binary classification problems; on the other hand, it enhances the distinctiveness of the learned feature representations by leveraging the structural information of label-wise embeddings. Experimental results on multiple benchmark datasets validate that the proposed method can avoid knowledge counteraction among labels, thus achieving superior performance against diverse comparing methods. Our code is available at: https://github.com/penghui-yang/L2D

In recent years, the widespread use of social media has led to an increase in the generation of toxic and offensive content on online platforms. In response, social media platforms have worked on developing automatic detection methods and employing human moderators to cope with this deluge of offensive content. While various state-of-the-art statistical models have been applied to detect toxic posts, there are only a few studies that focus on detecting the words or expressions that make a post offensive. This motivates the organization of the SemEval-2021 Task 5: Toxic Spans Detection competition, which has provided participants with a dataset containing toxic spans annotation in English posts. In this paper, we present the WLV-RIT entry for the SemEval-2021 Task 5. Our best performing neural transformer model achieves an 0.68 F1-Score. Furthermore, we develop an open-source framework for multilingual detection of offensive spans, i.e., MUDES, based on neural transformers that detect toxic spans in texts.

Large Language Models (LLMs) have demonstrated remarkable capabilities in generating human-like text, but their output may not be aligned with the user or even produce harmful content. This paper presents a novel approach to detect and steer concepts such as toxicity before generation. We introduce the Sparse Conditioned Autoencoder (SCAR), a single trained module that extends the otherwise untouched LLM. SCAR ensures full steerability, towards and away from concepts (e.g., toxic content), without compromising the quality of the model's text generation on standard evaluation benchmarks. We demonstrate the effective application of our approach through a variety of concepts, including toxicity, safety, and writing style alignment. As such, this work establishes a robust framework for controlling LLM generations, ensuring their ethical and safe deployment in real-world applications.

To date, toxicity mitigation in language models has almost entirely been focused on single-language settings. As language models embrace multilingual capabilities, it's crucial our safety measures keep pace. Recognizing this research gap, our approach expands the scope of conventional toxicity mitigation to address the complexities presented by multiple languages. In the absence of sufficient annotated datasets across languages, we employ translated data to evaluate and enhance our mitigation techniques. We also compare finetuning mitigation approaches against retrieval-augmented techniques under both static and continual toxicity mitigation scenarios. This allows us to examine the effects of translation quality and the cross-lingual transfer on toxicity mitigation. We also explore how model size and data quantity affect the success of these mitigation efforts. Covering nine languages, our study represents a broad array of linguistic families and levels of resource availability, ranging from high to mid-resource languages. Through comprehensive experiments, we provide insights into the complexities of multilingual toxicity mitigation, offering valuable insights and paving the way for future research in this increasingly important field. Code and data are available at https://github.com/for-ai/goodtriever.

Text detoxification has the potential to mitigate the harms of toxicity by rephrasing text to remove offensive meaning, but subtle toxicity remains challenging to tackle. We introduce MaRCo, a detoxification algorithm that combines controllable generation and text rewriting methods using a Product of Experts with autoencoder language models (LMs). MaRCo uses likelihoods under a non-toxic LM (expert) and a toxic LM (anti-expert) to find candidate words to mask and potentially replace. We evaluate our method on several subtle toxicity and microaggressions datasets, and show that it not only outperforms baselines on automatic metrics, but MaRCo's rewrites are preferred 2.1 times more in human evaluation. Its applicability to instances of subtle toxicity is especially promising, demonstrating a path forward for addressing increasingly elusive online hate.

Deep learning methods have shown outstanding classification accuracy in medical imaging problems, which is largely attributed to the availability of large-scale datasets manually annotated with clean labels. However, given the high cost of such manual annotation, new medical imaging classification problems may need to rely on machine-generated noisy labels extracted from radiology reports. Indeed, many Chest X-ray (CXR) classifiers have already been modelled from datasets with noisy labels, but their training procedure is in general not robust to noisy-label samples, leading to sub-optimal models. Furthermore, CXR datasets are mostly multi-label, so current noisy-label learning methods designed for multi-class problems cannot be easily adapted. In this paper, we propose a new method designed for the noisy multi-label CXR learning, which detects and smoothly re-labels samples from the dataset, which is then used to train common multi-label classifiers. The proposed method optimises a bag of multi-label descriptors (BoMD) to promote their similarity with the semantic descriptors produced by BERT models from the multi-label image annotation. Our experiments on diverse noisy multi-label training sets and clean testing sets show that our model has state-of-the-art accuracy and robustness in many CXR multi-label classification benchmarks.

Large language models (LLMs) are susceptible to a variety of risks, from non-faithful output to biased and toxic generations. Due to several limiting factors surrounding LLMs (training cost, API access, data availability, etc.), it may not always be feasible to impose direct safety constraints on a deployed model. Therefore, an efficient and reliable alternative is required. To this end, we present our ongoing efforts to create and deploy a library of detectors: compact and easy-to-build classification models that provide labels for various harms. In addition to the detectors themselves, we discuss a wide range of uses for these detector models - from acting as guardrails to enabling effective AI governance. We also deep dive into inherent challenges in their development and discuss future work aimed at making the detectors more reliable and broadening their scope.

Toxic language in Bengali remains prevalent, especially in online environments, with few effective precautions against it. Although text detoxification has seen progress in high-resource languages, Bengali remains underexplored due to limited resources. In this paper, we propose a novel pipeline for Bengali text detoxification that combines Pareto class-optimized large language models (LLMs) and Chain-of-Thought (CoT) prompting to generate detoxified sentences. To support this effort, we construct BanglaNirTox, an artificially generated parallel corpus of 68,041 toxic Bengali sentences with class-wise toxicity labels, reasonings, and detoxified paraphrases, using Pareto-optimized LLMs evaluated on random samples. The resulting BanglaNirTox dataset is used to fine-tune language models to produce better detoxified versions of Bengali sentences. Our findings show that Pareto-optimized LLMs with CoT prompting significantly enhance the quality and consistency of Bengali text detoxification.

Within the scope of natural language processing, the domain of multi-label text classification is uniquely challenging due to its expansive and uneven label distribution. The complexity deepens due to the demand for an extensive set of annotated data for training an advanced deep learning model, especially in specialized fields where the labeling task can be labor-intensive and often requires domain-specific knowledge. Addressing these challenges, our study introduces a novel deep active learning strategy, capitalizing on the Beta family of proper scoring rules within the Expected Loss Reduction framework. It computes the expected increase in scores using the Beta Scoring Rules, which are then transformed into sample vector representations. These vector representations guide the diverse selection of informative samples, directly linking this process to the model's expected proper score. Comprehensive evaluations across both synthetic and real datasets reveal our method's capability to often outperform established acquisition techniques in multi-label text classification, presenting encouraging outcomes across various architectural and dataset scenarios.

During the development of large language models (LLMs), pre-training data play a critical role in shaping LLMs' capabilities. In recent years several large-scale and high-quality pre-training datasets have been released to accelerate the research of LLMs, including ChineseWebText1.0, C4, Pile, WanJuan, MAPCC and others. However, as LLMs continue to evolve, focus has increasingly shifted to domain-specific capabilities and safety concerns, making those previous coarse-grained texts insufficient for meeting training requirements. Furthermore, fine-grained information, such as quality, domain and toxicity, is becoming increasingly important in building powerful and reliable LLMs for various scenarios. To address these challenges, in this paper we propose a new tool-chain called MDFG-tool for constructing large-scale and high-quality Chinese datasets with multi-dimensional and fine-grained information. First, we employ manually crafted rules to discard explicit noisy texts from raw contents. Second, the quality evaluation model, domain classifier, and toxicity evaluation model are well-designed to assess the remaining cleaned data respectively. Finally, we integrate these three types of fine-grained information for each text. With this approach, we release the largest, high-quality and fine-grained Chinese text ChineseWebText2.0, which consists of 3.8TB and each text is associated with a quality score, domain labels, a toxicity label and a toxicity score, facilitating the LLM researchers to select data based on various types of fine-grained information. The data, codes and the tool-chain are available on this website https://github.com/CASIA-LM/ChineseWebText-2.0

Perception of toxicity evolves over time and often differs between geographies and cultural backgrounds. Similarly, black-box commercially available APIs for detecting toxicity, such as the Perspective API, are not static, but frequently retrained to address any unattended weaknesses and biases. We evaluate the implications of these changes on the reproducibility of findings that compare the relative merits of models and methods that aim to curb toxicity. Our findings suggest that research that relied on inherited automatic toxicity scores to compare models and techniques may have resulted in inaccurate findings. Rescoring all models from HELM, a widely respected living benchmark, for toxicity with the recent version of the API led to a different ranking of widely used foundation models. We suggest caution in applying apples-to-apples comparisons between studies and lay recommendations for a more structured approach to evaluating toxicity over time. Code and data are available at https://github.com/for-ai/black-box-api-challenges.

Large Language Models (LLMs) have demonstrated great potential as generalist assistants, showcasing powerful task understanding and problem-solving capabilities. To deploy LLMs as AI assistants, it is crucial that these models exhibit desirable behavioral traits, such as non-toxicity and resilience against jailbreak attempts. Current methods for detoxification or preventing jailbreaking usually involve Supervised Fine-Tuning (SFT) or Reinforcement Learning from Human Feedback (RLHF), which requires finetuning billions of parameters through gradient descent with substantial computation cost. Furthermore, models modified through SFT and RLHF may deviate from the pretrained models, potentially leading to a degradation in foundational LLM capabilities. In this paper, we observe that surprisingly, directly editing a small subset of parameters can effectively modulate specific behaviors of LLMs, such as detoxification and resistance to jailbreaking. Specifically, for a behavior that we aim to avoid, we employ a linear classifier, which we term the behavior probe, to classify binary behavior labels within the hidden state space of the LLM. Using this probe, we introduce an algorithm to identify a critical subset of LLM parameters that significantly influence this targeted behavior. Then we directly edit these selected parameters by shifting them towards the behavior probe. Such a direct parameter editing method necessitates only inference-level computational resources. Experiments demonstrate that in the representative detoxification task, our approach achieves reductions of up to 90.0\% in toxicity on the RealToxicityPrompts dataset and 49.2\% on ToxiGen, while maintaining the LLM's general capabilities in areas such as common sense, question answering, and mathematics. Our code is available at https://github.com/lucywang720/model-surgery.

Added toxicity in the context of translation refers to the fact of producing a translation output with more toxicity than there exists in the input. In this paper, we present MinTox which is a novel pipeline to identify added toxicity and mitigate this issue which works at inference time. MinTox uses a toxicity detection classifier which is multimodal (speech and text) and works in languages at scale. The mitigation method is applied to languages at scale and directly in text outputs. MinTox is applied to SEAMLESSM4T, which is the latest multimodal and massively multilingual machine translation system. For this system, MinTox achieves significant added toxicity mitigation across domains, modalities and language directions. MinTox manages to approximately filter out from 25% to 95% of added toxicity (depending on the modality and domain) while keeping translation quality.

While alignment algorithms are now commonly used to tune pre-trained language models towards a user's preferences, we lack explanations for the underlying mechanisms in which models become ``aligned'', thus making it difficult to explain phenomena like jailbreaks. In this work we study a popular algorithm, direct preference optimization (DPO), and the mechanisms by which it reduces toxicity. Namely, we first study how toxicity is represented and elicited in a pre-trained language model, GPT2-medium. We then apply DPO with a carefully crafted pairwise dataset to reduce toxicity. We examine how the resulting model averts toxic outputs, and find that capabilities learned from pre-training are not removed, but rather bypassed. We use this insight to demonstrate a simple method to un-align the model, reverting it back to its toxic behavior.

We present two novel unsupervised methods for eliminating toxicity in text. Our first method combines two recent ideas: (1) guidance of the generation process with small style-conditional language models and (2) use of paraphrasing models to perform style transfer. We use a well-performing paraphraser guided by style-trained language models to keep the text content and remove toxicity. Our second method uses BERT to replace toxic words with their non-offensive synonyms. We make the method more flexible by enabling BERT to replace mask tokens with a variable number of words. Finally, we present the first large-scale comparative study of style transfer models on the task of toxicity removal. We compare our models with a number of methods for style transfer. The models are evaluated in a reference-free way using a combination of unsupervised style transfer metrics. Both methods we suggest yield new SOTA results.

Detoxifying offensive language while preserving the speaker's original intent is a challenging yet critical goal for improving the quality of online interactions. Although large language models (LLMs) show promise in rewriting toxic content, they often default to overly polite rewrites, distorting the emotional tone and communicative intent. This problem is especially acute in Chinese, where toxicity often arises implicitly through emojis, homophones, or discourse context. We present ToxiRewriteCN, the first Chinese detoxification dataset explicitly designed to preserve sentiment polarity. The dataset comprises 1,556 carefully annotated triplets, each containing a toxic sentence, a sentiment-aligned non-toxic rewrite, and labeled toxic spans. It covers five real-world scenarios: standard expressions, emoji-induced and homophonic toxicity, as well as single-turn and multi-turn dialogues. We evaluate 17 LLMs, including commercial and open-source models with variant architectures, across four dimensions: detoxification accuracy, fluency, content preservation, and sentiment polarity. Results show that while commercial and MoE models perform best overall, all models struggle to balance safety with emotional fidelity in more subtle or context-heavy settings such as emoji, homophone, and dialogue-based inputs. We release ToxiRewriteCN to support future research on controllable, sentiment-aware detoxification for Chinese.

Due to the difficulty of collecting exhaustive multi-label annotations, multi-label datasets often contain partial labels. We consider an extreme of this weakly supervised learning problem, called single positive multi-label learning (SPML), where each multi-label training image has only one positive label. Traditionally, all unannotated labels are assumed as negative labels in SPML, which introduces false negative labels and causes model training to be dominated by assumed negative labels. In this work, we choose to treat all unannotated labels from an alternative perspective, i.e. acknowledging they are unknown. Hence, we propose entropy-maximization (EM) loss to attain a special gradient regime for providing proper supervision signals. Moreover, we propose asymmetric pseudo-labeling (APL), which adopts asymmetric-tolerance strategies and a self-paced procedure, to cooperate with EM loss and then provide more precise supervision. Experiments show that our method significantly improves performance and achieves state-of-the-art results on all four benchmarks. Code is available at https://github.com/Correr-Zhou/SPML-AckTheUnknown.

In the realm of public health, vaccination stands as the cornerstone for mitigating disease risks and controlling their proliferation. The recent COVID-19 pandemic has highlighted how vaccines play a crucial role in keeping us safe. However the situation involves a mix of perspectives, with skepticism towards vaccines prevailing for various reasons such as political dynamics, apprehensions about side effects, and more. The paper addresses the challenge of comprehensively understanding and categorizing these diverse concerns expressed in the context of vaccination. Our focus is on developing a robust multi-label classifier capable of assigning specific concern labels to tweets based on the articulated apprehensions towards vaccines. To achieve this, we delve into the application of a diverse set of advanced natural language processing techniques and machine learning algorithms including transformer models like BERT, state of the art GPT 3.5, Classifier Chains & traditional methods like SVM, Random Forest, Naive Bayes. We see that the cutting-edge large language model outperforms all other methods in this context.

Medical applications challenge today's text categorization techniques by demanding both high accuracy and ease-of-interpretation. Although deep learning has provided a leap ahead in accuracy, this leap comes at the sacrifice of interpretability. To address this accuracy-interpretability challenge, we here introduce, for the first time, a text categorization approach that leverages the recently introduced Tsetlin Machine. In all brevity, we represent the terms of a text as propositional variables. From these, we capture categories using simple propositional formulae, such as: if "rash" and "reaction" and "penicillin" then Allergy. The Tsetlin Machine learns these formulae from a labelled text, utilizing conjunctive clauses to represent the particular facets of each category. Indeed, even the absence of terms (negated features) can be used for categorization purposes. Our empirical comparison with Na\"ive Bayes, decision trees, linear support vector machines (SVMs), random forest, long short-term memory (LSTM) neural networks, and other techniques, is quite conclusive. The Tsetlin Machine either performs on par with or outperforms all of the evaluated methods on both the 20 Newsgroups and IMDb datasets, as well as on a non-public clinical dataset. On average, the Tsetlin Machine delivers the best recall and precision scores across the datasets. Finally, our GPU implementation of the Tsetlin Machine executes 5 to 15 times faster than the CPU implementation, depending on the dataset. We thus believe that our novel approach can have a significant impact on a wide range of text analysis applications, forming a promising starting point for deeper natural language understanding with the Tsetlin Machine.

Multi-label classification problems with thousands of classes are hard to solve with in-context learning alone, as language models (LMs) might lack prior knowledge about the precise classes or how to assign them, and it is generally infeasible to demonstrate every class in a prompt. We propose a general program, Infer--Retrieve--Rank, that defines multi-step interactions between LMs and retrievers to efficiently tackle such problems. We implement this program using the DSPy programming model, which specifies in-context systems in a declarative manner, and use DSPy optimizers to tune it towards specific datasets by bootstrapping only tens of few-shot examples. Our primary extreme classification program, optimized separately for each task, attains state-of-the-art results across three benchmarks (HOUSE, TECH, TECHWOLF). We apply the same program to a benchmark with vastly different characteristics and attain competitive performance as well (BioDEX). Unlike prior work, our proposed solution requires no finetuning, is easily applicable to new tasks, alleviates prompt engineering, and requires only tens of labeled examples. Our code is public at https://github.com/KarelDO/xmc.dspy.

Researchers and developers increasingly rely on toxicity scoring to moderate generative language model outputs, in settings such as customer service, information retrieval, and content generation. However, toxicity scoring may render pertinent information inaccessible, rigidify or "value-lock" cultural norms, and prevent language reclamation processes, particularly for marginalized people. In this work, we extend the concept of algorithmic recourse to generative language models: we provide users a novel mechanism to achieve their desired prediction by dynamically setting thresholds for toxicity filtering. Users thereby exercise increased agency relative to interactions with the baseline system. A pilot study (n = 30) supports the potential of our proposed recourse mechanism, indicating improvements in usability compared to fixed-threshold toxicity-filtering of model outputs. Future work should explore the intersection of toxicity scoring, model controllability, user agency, and language reclamation processes -- particularly with regard to the bias that many communities encounter when interacting with generative language models.

Multi-label classification (MLC) requires predicting multiple labels per sample, often under heavy class imbalance and noisy conditions. Traditional approaches apply fixed thresholds or treat labels independently, overlooking context and global rarity. We introduce an adaptive thresholding mechanism that fuses global (IDF-based) and local (KNN-based) signals to produce per-label, per-instance thresholds. Instead of applying these as hard cutoffs, we treat them as differentiable penalties in the loss, providing smooth supervision and better calibration. Our architecture is lightweight, interpretable, and highly modular. On the AmazonCat-13K benchmark, it achieves a macro-F1 of 0.1712, substantially outperforming tree-based and pretrained transformer-based methods. We release full code for reproducibility and future extensions.

In this paper, we propose a patch-based architecture for multi-label classification problems where only a single positive label is observed in images of the dataset. Our contributions are twofold. First, we introduce a light patch architecture based on the attention mechanism. Next, leveraging on patch embedding self-similarities, we provide a novel strategy for estimating negative examples and deal with positive and unlabeled learning problems. Experiments demonstrate that our architecture can be trained from scratch, whereas pre-training on similar databases is required for related methods from the literature.

Despite extensive research on toxic speech detection in text, a critical gap remains in handling spoken Mandarin audio. The lack of annotated datasets that capture the unique prosodic cues and culturally specific expressions in Mandarin leaves spoken toxicity underexplored. To address this, we introduce ToxicTone -- the largest public dataset of its kind -- featuring detailed annotations that distinguish both forms of toxicity (e.g., profanity, bullying) and sources of toxicity (e.g., anger, sarcasm, dismissiveness). Our data, sourced from diverse real-world audio and organized into 13 topical categories, mirrors authentic communication scenarios. We also propose a multimodal detection framework that integrates acoustic, linguistic, and emotional features using state-of-the-art speech and emotion encoders. Extensive experiments show our approach outperforms text-only and baseline models, underscoring the essential role of speech-specific cues in revealing hidden toxic expressions.

Multi-Label Text Classification (MLTC) is a fundamental task in the field of Natural Language Processing (NLP) that involves the assignment of multiple labels to a given text. MLTC has gained significant importance and has been widely applied in various domains such as topic recognition, recommendation systems, sentiment analysis, and information retrieval. However, traditional machine learning and Deep neural network have not yet addressed certain issues, such as the fact that some documents are brief but have a large number of labels and how to establish relationships between the labels. It is imperative to additionally acknowledge that the significance of knowledge is substantiated in the realm of MLTC. To address this issue, we provide a novel approach known as Knowledge-enhanced Doc-Label Attention Network (KeNet). Specifically, we design an Attention Network that incorporates external knowledge, label embedding, and a comprehensive attention mechanism. In contrast to conventional methods, we use comprehensive representation of documents, knowledge and labels to predict all labels for each single text. Our approach has been validated by comprehensive research conducted on three multi-label datasets. Experimental results demonstrate that our method outperforms state-of-the-art MLTC method. Additionally, a case study is undertaken to illustrate the practical implementation of KeNet.

Multi-label text classification (MLTC) tasks in the medical domain often face the long-tail label distribution problem. Prior works have explored hierarchical label structures to find relevant information for few-shot classes, but mostly neglected to incorporate external knowledge from medical guidelines. This paper presents DKEC, Domain Knowledge Enhanced Classification for diagnosis prediction with two innovations: (1) automated construction of heterogeneous knowledge graphs from external sources to capture semantic relations among diverse medical entities, (2) incorporating the heterogeneous knowledge graphs in few-shot classification using a label-wise attention mechanism. We construct DKEC using three online medical knowledge sources and evaluate it on a real-world Emergency Medical Services (EMS) dataset and a public electronic health record (EHR) dataset. Results show that DKEC outperforms the state-of-the-art label-wise attention networks and transformer models of different sizes, particularly for the few-shot classes. More importantly, it helps the smaller language models achieve comparable performance to large language models.

Text detoxification is the task of transferring the style of text from toxic to neutral. While here are approaches yielding promising results in monolingual setup, e.g., (Dale et al., 2021; Hallinan et al., 2022), cross-lingual transfer for this task remains a challenging open problem (Moskovskiy et al., 2022). In this work, we present a large-scale study of strategies for cross-lingual text detoxification -- given a parallel detoxification corpus for one language; the goal is to transfer detoxification ability to another language for which we do not have such a corpus. Moreover, we are the first to explore a new task where text translation and detoxification are performed simultaneously, providing several strong baselines for this task. Finally, we introduce new automatic detoxification evaluation metrics with higher correlations with human judgments than previous benchmarks. We assess the most promising approaches also with manual markup, determining the answer for the best strategy to transfer the knowledge of text detoxification between languages.

Question Answering (QA) effectively evaluates language models' reasoning and knowledge depth. While QA datasets are plentiful in areas like general domain and biomedicine, academic chemistry is less explored. Chemical QA plays a crucial role in both education and research by effectively translating complex chemical information into readily understandable format. Addressing this gap, we introduce ScholarChemQA, a large-scale QA dataset constructed from chemical papers. This dataset reflects typical real-world challenges, including an imbalanced data distribution and a substantial amount of unlabeled data that can be potentially useful. Correspondingly, we introduce a QAMatch model, specifically designed to effectively answer chemical questions by fully leveraging our collected data. We first address the issue of imbalanced label distribution by re-weighting the instance-wise loss based on the inverse frequency of each class, ensuring minority classes are not dominated by majority ones during optimization. Next, we utilize the unlabeled data to enrich the learning process, generating a variety of augmentations based on a SoftMix operation and ensuring their predictions align with the same target, i.e., pseudo-labels. To ensure the quality of the pseudo-labels, we propose a calibration procedure aimed at closely aligning the pseudo-label estimates of individual samples with a desired ground truth distribution. Experiments show that our QAMatch significantly outperforms the recent similar-scale baselines and Large Language Models (LLMs) not only on our ScholarChemQA dataset but also on four benchmark datasets. We hope our benchmark and model can facilitate and promote more research on chemical QA.

Pre-trained language models (LMs) are shown to easily generate toxic language. In this work, we systematically explore domain-adaptive training to reduce the toxicity of language models. We conduct this study on three dimensions: training corpus, model size, and parameter efficiency. For the training corpus, we propose to leverage the generative power of LMs and generate nontoxic datasets for domain-adaptive training, which mitigates the exposure bias and is shown to be more data-efficient than using a curated pre-training corpus. We demonstrate that the self-generation method consistently outperforms the existing baselines across various model sizes on both automatic and human evaluations, even when it uses a 1/3 smaller training corpus. We then comprehensively study detoxifying LMs with parameter sizes ranging from 126M up to 530B (3x larger than GPT-3), a scale that has never been studied before. We find that i) large LMs have similar toxicity levels as smaller ones given the same pre-training corpus, and ii) large LMs require more endeavor to detoxify. We also explore parameter-efficient training methods for detoxification. We demonstrate that adding and training adapter-only layers in LMs not only saves a lot of parameters but also achieves a better trade-off between toxicity and perplexity than whole model adaptation for the large-scale models.

Example synthesis is one of the leading methods to tackle the problem of few-shot learning, where only a small number of samples per class are available. However, current synthesis approaches only address the scenario of a single category label per image. In this work, we propose a novel technique for synthesizing samples with multiple labels for the (yet unhandled) multi-label few-shot classification scenario. We propose to combine pairs of given examples in feature space, so that the resulting synthesized feature vectors will correspond to examples whose label sets are obtained through certain set operations on the label sets of the corresponding input pairs. Thus, our method is capable of producing a sample containing the intersection, union or set-difference of labels present in two input samples. As we show, these set operations generalize to labels unseen during training. This enables performing augmentation on examples of novel categories, thus, facilitating multi-label few-shot classifier learning. We conduct numerous experiments showing promising results for the label-set manipulation capabilities of the proposed approach, both directly (using the classification and retrieval metrics), and in the context of performing data augmentation for multi-label few-shot learning. We propose a benchmark for this new and challenging task and show that our method compares favorably to all the common baselines.

The complex nature of big biological systems pushed some scientists to classify its understanding under the inconceivable missions. Different leveled challenges complicated this task, one of is the prediction of a protein's function. In recent years, significant progress has been made in this field through the development of various machine learning approaches. However, most existing methods formulate the task as a multi-classification problem, i.e assigning predefined labels to proteins. In this work, we propose a novel approach, Prot2Text, which predicts a protein function's in a free text style, moving beyond the conventional binary or categorical classifications. By combining Graph Neural Networks(GNNs) and Large Language Models(LLMs), in an encoder-decoder framework, our model effectively integrates diverse data types including proteins' sequences, structures, and textual annotations. This multimodal approach allows for a holistic representation of proteins' functions, enabling the generation of detailed and accurate descriptions. To evaluate our model, we extracted a multimodal protein dataset from SwissProt, and demonstrate empirically the effectiveness of Prot2Text. These results highlight the transformative impact of multimodal models, specifically the fusion of GNNs and LLMs, empowering researchers with powerful tools for more accurate prediction of proteins' functions. The code, the models and a demo will be publicly released.

This paper investigates using knowledge editing techniques to detoxify Large Language Models (LLMs). We construct a benchmark, SafeEdit, which covers nine unsafe categories with various powerful attack prompts and equips comprehensive metrics for systematic evaluation. We conduct experiments to compare knowledge editing approaches with previous baselines, indicating that knowledge editing has the potential to efficiently detoxify LLMs with limited impact on general performance. Then, we propose a simple yet effective baseline, dubbed Detoxifying with Intraoperative Neural Monitoring (DINM), to diminish the toxicity of LLMs within a few tuning steps via only one instance. We further provide an in-depth analysis of the internal mechanism for various detoxify approaches, demonstrating that previous methods like SFT and DPO may merely suppress the activations of toxic parameters, while DINM mitigates the toxicity of the toxic parameters to a certain extent, making permanent adjustments. We hope that these insights could shed light on future work of developing detoxifying approaches and the underlying knowledge mechanisms of LLMs. Code and benchmark are available at https://github.com/zjunlp/EasyEdit.

Due to the expensive costs of collecting labels in multi-label classification datasets, partially annotated multi-label classification has become an emerging field in computer vision. One baseline approach to this task is to assume unobserved labels as negative labels, but this assumption induces label noise as a form of false negative. To understand the negative impact caused by false negative labels, we study how these labels affect the model's explanation. We observe that the explanation of two models, trained with full and partial labels each, highlights similar regions but with different scaling, where the latter tends to have lower attribution scores. Based on these findings, we propose to boost the attribution scores of the model trained with partial labels to make its explanation resemble that of the model trained with full labels. Even with the conceptually simple approach, the multi-label classification performance improves by a large margin in three different datasets on a single positive label setting and one on a large-scale partial label setting. Code is available at https://github.com/youngwk/BridgeGapExplanationPAMC.

Caution: This paper includes offensive words that could potentially cause unpleasantness. The fast-paced evolution of generative language models such as GPT-4 has demonstrated outstanding results in various NLP generation tasks. However, due to the potential generation of offensive words related to race or gender, various Controllable Text Generation (CTG) methods have been proposed to mitigate the occurrence of harmful words. However, existing CTG methods not only reduce toxicity but also negatively impact several aspects of the language model's generation performance, including topic consistency, grammar, and perplexity. This paper explores the limitations of previous methods and introduces a novel solution in the form of a simple Gated Toxicity Avoidance (GTA) that can be applied to any CTG method. We also evaluate the effectiveness of the proposed GTA by comparing it with state-of-the-art CTG methods across various datasets. Our findings reveal that gated toxicity avoidance efficiently achieves comparable levels of toxicity reduction to the original CTG methods while preserving the generation performance of the language model.

In this technical report, we propose ChemVLM, the first open-source multimodal large language model dedicated to the fields of chemistry, designed to address the incompatibility between chemical image understanding and text analysis. Built upon the VIT-MLP-LLM architecture, we leverage ChemLLM-20B as the foundational large model, endowing our model with robust capabilities in understanding and utilizing chemical text knowledge. Additionally, we employ InternVIT-6B as a powerful image encoder. We have curated high-quality data from the chemical domain, including molecules, reaction formulas, and chemistry examination data, and compiled these into a bilingual multimodal question-answering dataset. We test the performance of our model on multiple open-source benchmarks and three custom evaluation sets. Experimental results demonstrate that our model achieves excellent performance, securing state-of-the-art results in five out of six involved tasks. Our model can be found at https://huggingface.co/AI4Chem/ChemVLM-26B.

The mining of adverse drug events (ADEs) is pivotal in pharmacovigilance, enhancing patient safety by identifying potential risks associated with medications, facilitating early detection of adverse events, and guiding regulatory decision-making. Traditional ADE detection methods are reliable but slow, not easily adaptable to large-scale operations, and offer limited information. With the exponential increase in data sources like social media content, biomedical literature, and Electronic Medical Records (EMR), extracting relevant ADE-related information from these unstructured texts is imperative. Previous ADE mining studies have focused on text-based methodologies, overlooking visual cues, limiting contextual comprehension, and hindering accurate interpretation. To address this gap, we present a MultiModal Adverse Drug Event (MMADE) detection dataset, merging ADE-related textual information with visual aids. Additionally, we introduce a framework that leverages the capabilities of LLMs and VLMs for ADE detection by generating detailed descriptions of medical images depicting ADEs, aiding healthcare professionals in visually identifying adverse events. Using our MMADE dataset, we showcase the significance of integrating visual cues from images to enhance overall performance. This approach holds promise for patient safety, ADE awareness, and healthcare accessibility, paving the way for further exploration in personalized healthcare.

Understanding the vulnerabilities of Large Vision Language Models (LVLMs) to jailbreak attacks is essential for their responsible real-world deployment. Most previous work requires access to model gradients, or is based on human knowledge (prompt engineering) to complete jailbreak, and they hardly consider the interaction of images and text, resulting in inability to jailbreak in black box scenarios or poor performance. To overcome these limitations, we propose a Prior-Guided Bimodal Interactive Black-Box Jailbreak Attack for toxicity maximization, referred to as PBI-Attack. Our method begins by extracting malicious features from a harmful corpus using an alternative LVLM and embedding these features into a benign image as prior information. Subsequently, we enhance these features through bidirectional cross-modal interaction optimization, which iteratively optimizes the bimodal perturbations in an alternating manner through greedy search, aiming to maximize the toxicity of the generated response. The toxicity level is quantified using a well-trained evaluation model. Experiments demonstrate that PBI-Attack outperforms previous state-of-the-art jailbreak methods, achieving an average attack success rate of 92.5% across three open-source LVLMs and around 67.3% on three closed-source LVLMs. Disclaimer: This paper contains potentially disturbing and offensive content.

Large Language Models (LLMs) are increasingly used for toxicity assessment in online moderation systems, where fairness across demographic groups is essential for equitable treatment. However, LLMs often produce inconsistent toxicity judgements for subtle expressions, particularly those involving implicit hate speech, revealing underlying biases that are difficult to correct through standard training. This raises a key question that existing approaches often overlook: when should corrective mechanisms be invoked to ensure fair and reliable assessments? To address this, we propose FairToT, an inference-time framework that enhances LLM fairness through prompt-guided toxicity assessment. FairToT identifies cases where demographic-related variation is likely to occur and determines when additional assessment should be applied. In addition, we introduce two interpretable fairness indicators that detect such cases and improve inference consistency without modifying model parameters. Experiments on benchmark datasets show that FairToT reduces group-level disparities while maintaining stable and reliable toxicity predictions, demonstrating that inference-time refinement offers an effective and practical approach for fairness improvement in LLM-based toxicity assessment systems. The source code can be found at https://aisuko.github.io/fair-tot/.

We analyze various methods for single-label and multi-label text classification across well-known datasets, categorizing them into bag-of-words, sequence-based, graph-based, and hierarchical approaches. Despite the surge in methods like graph-based models, encoder-only pre-trained language models, notably BERT, remain state-of-the-art. However, recent findings suggest simpler models like logistic regression and trigram-based SVMs outperform newer techniques. While decoder-only generative language models show promise in learning with limited data, they lag behind encoder-only models in performance. We emphasize the superiority of discriminative language models like BERT over generative models for supervised tasks. Additionally, we highlight the literature's lack of robustness in method comparisons, particularly concerning basic hyperparameter optimizations like learning rate in fine-tuning encoder-only language models. Data availability: The source code is available at https://github.com/drndr/multilabel-text-clf All datasets used for our experiments are publicly available except the NYT dataset.

Not all topics are equally "flammable" in terms of toxicity: a calm discussion of turtles or fishing less often fuels inappropriate toxic dialogues than a discussion of politics or sexual minorities. We define a set of sensitive topics that can yield inappropriate and toxic messages and describe the methodology of collecting and labeling a dataset for appropriateness. While toxicity in user-generated data is well-studied, we aim at defining a more fine-grained notion of inappropriateness. The core of inappropriateness is that it can harm the reputation of a speaker. This is different from toxicity in two respects: (i) inappropriateness is topic-related, and (ii) inappropriate message is not toxic but still unacceptable. We collect and release two datasets for Russian: a topic-labeled dataset and an appropriateness-labeled dataset. We also release pre-trained classification models trained on this data.

Machine learning models are commonly used to detect toxicity in online conversations. These models are trained on datasets annotated by human raters. We explore how raters' self-described identities impact how they annotate toxicity in online comments. We first define the concept of specialized rater pools: rater pools formed based on raters' self-described identities, rather than at random. We formed three such rater pools for this study--specialized rater pools of raters from the U.S. who identify as African American, LGBTQ, and those who identify as neither. Each of these rater pools annotated the same set of comments, which contains many references to these identity groups. We found that rater identity is a statistically significant factor in how raters will annotate toxicity for identity-related annotations. Using preliminary content analysis, we examined the comments with the most disagreement between rater pools and found nuanced differences in the toxicity annotations. Next, we trained models on the annotations from each of the different rater pools, and compared the scores of these models on comments from several test sets. Finally, we discuss how using raters that self-identify with the subjects of comments can create more inclusive machine learning models, and provide more nuanced ratings than those by random raters.

Prompt-based learning (i.e., prompting) is an emerging paradigm for exploiting knowledge learned by a pretrained language model. In this paper, we propose Automatic Multi-Label Prompting (AMuLaP), a simple yet effective method to automatically select label mappings for few-shot text classification with prompting. Our method exploits one-to-many label mappings and a statistics-based algorithm to select label mappings given a prompt template. Our experiments demonstrate that AMuLaP achieves competitive performance on the GLUE benchmark without human effort or external resources.

Multi-label text classification (MLC) is a challenging task in settings of large label sets, where label support follows a Zipfian distribution. In this paper, we address this problem through retrieval augmentation, aiming to improve the sample efficiency of classification models. Our approach closely follows the standard MLC architecture of a Transformer-based encoder paired with a set of classification heads. In our case, however, the input document representation is augmented through cross-attention to similar documents retrieved from the training set and represented in a task-specific manner. We evaluate this approach on four datasets from the legal and biomedical domains, all of which feature highly skewed label distributions. Our experiments show that retrieval augmentation substantially improves model performance on the long tail of infrequent labels especially so for lower-resource training scenarios and more challenging long-document data scenarios.

Multi-label classification (MLC) suffers from the inevitable label noise in training data due to the difficulty in annotating various semantic labels in each image. To mitigate the influence of noisy labels, existing methods mainly devote to identifying and correcting the label mistakes via a trained MLC model. However, these methods still involve annoying noisy labels in training, which can result in imprecise recognition of noisy labels and weaken the performance. In this paper, considering that the negative labels are substantially more than positive labels, and most noisy labels are from the negative labels, we directly discard all the negative labels in the dataset, and propose a new method dubbed positive and unlabeled multi-label classification (PU-MLC). By extending positive-unlabeled learning into MLC task, our method trains model with only positive labels and unlabeled data, and introduces adaptive re-balance factor and adaptive temperature coefficient in the loss function to alleviate the catastrophic imbalance in label distribution and over-smoothing of probabilities in training. Furthermore, to capture both local and global dependencies in the image, we also introduce a local-global convolution module, which supplements global information into existing convolution layers with no retraining of backbone required. Our PU-MLC is simple and effective, and it is applicable to both MLC and MLC with partial labels (MLC-PL) tasks. Extensive experiments on MS-COCO and PASCAL VOC datasets demonstrate that our PU-MLC achieves significantly improvements on both MLC and MLC-PL settings with even fewer annotations. Code will be released.

Classifying patents by their relevance to the UN Sustainable Development Goals (SDGs) is crucial for tracking how innovation addresses global challenges. However, the absence of a large, labeled dataset limits the use of supervised learning. Existing methods, such as keyword searches, transfer learning, and citation-based heuristics, lack scalability and generalizability. This paper frames patent-to-SDG classification as a weak supervision problem, using citations from patents to SDG-tagged scientific publications (NPL citations) as a noisy initial signal. To address its sparsity and noise, we develop a composite labeling function (LF) that uses large language models (LLMs) to extract structured concepts, namely functions, solutions, and applications, from patents and SDG papers based on a patent ontology. Cross-domain similarity scores are computed and combined using a rank-based retrieval approach. The LF is calibrated via a custom positive-only loss that aligns with known NPL-SDG links without penalizing discovery of new SDG associations. The result is a silver-standard, soft multi-label dataset mapping patents to SDGs, enabling the training of effective multi-label regression models. We validate our approach through two complementary strategies: (1) internal validation against held-out NPL-based labels, where our method outperforms several baselines including transformer-based models, and zero-shot LLM; and (2) external validation using network modularity in patent citation, co-inventor, and co-applicant graphs, where our labels reveal greater thematic, cognitive, and organizational coherence than traditional technological classifications. These results show that weak supervision and semantic alignment can enhance SDG classification at scale.

Activity and property prediction models are the central workhorses in drug discovery and materials sciences, but currently they have to be trained or fine-tuned for new tasks. Without training or fine-tuning, scientific language models could be used for such low-data tasks through their announced zero- and few-shot capabilities. However, their predictive quality at activity prediction is lacking. In this work, we envision a novel type of activity prediction model that is able to adapt to new prediction tasks at inference time, via understanding textual information describing the task. To this end, we propose a new architecture with separate modules for chemical and natural language inputs, and a contrastive pre-training objective on data from large biochemical databases. In extensive experiments, we show that our method CLAMP yields improved predictive performance on few-shot learning benchmarks and zero-shot problems in drug discovery. We attribute the advances of our method to the modularized architecture and to our pre-training objective.

On the world wide web, toxic content detectors are a crucial line of defense against potentially hateful and offensive messages. As such, building highly effective classifiers that enable a safer internet is an important research area. Moreover, the web is a highly multilingual, cross-cultural community that develops its own lingo over time. As such, it is crucial to develop models that are effective across a diverse range of languages, usages, and styles. In this paper, we present the fundamentals behind the next version of the Perspective API from Google Jigsaw. At the heart of the approach is a single multilingual token-free Charformer model that is applicable across a range of languages, domains, and tasks. We demonstrate that by forgoing static vocabularies, we gain flexibility across a variety of settings. We additionally outline the techniques employed to make such a byte-level model efficient and feasible for productionization. Through extensive experiments on multilingual toxic comment classification benchmarks derived from real API traffic and evaluation on an array of code-switching, covert toxicity, emoji-based hate, human-readable obfuscation, distribution shift, and bias evaluation settings, we show that our proposed approach outperforms strong baselines. Finally, we present our findings from deploying this system in production.

The eXtreme Multi-label Classification~(XMC) problem seeks to find relevant labels from an exceptionally large label space. Most of the existing XMC learners focus on the extraction of semantic features from input query text. However, conventional XMC studies usually neglect the side information of instances and labels, which can be of use in many real-world applications such as recommendation systems and e-commerce product search. We propose Predicted Instance Neighborhood Aggregation (PINA), a data enhancement method for the general XMC problem that leverages beneficial side information. Unlike most existing XMC frameworks that treat labels and input instances as featureless indicators and independent entries, PINA extracts information from the label metadata and the correlations among training instances. Extensive experimental results demonstrate the consistent gain of PINA on various XMC tasks compared to the state-of-the-art methods: PINA offers a gain in accuracy compared to standard XR-Transformers on five public benchmark datasets. Moreover, PINA achieves a sim 5% gain in accuracy on the largest dataset LF-AmazonTitles-1.3M. Our implementation is publicly available.

Recognizing vulnerability is crucial for understanding and implementing targeted support to empower individuals in need. This is especially important at the European Court of Human Rights (ECtHR), where the court adapts Convention standards to meet actual individual needs and thus ensures effective human rights protection. However, the concept of vulnerability remains elusive at the ECtHR and no prior NLP research has dealt with it. To enable future research in this area, we present VECHR, a novel expert-annotated multi-label dataset comprising of vulnerability type classification and explanation rationale. We benchmark the performance of state-of-the-art models on VECHR from both prediction and explainability perspectives. Our results demonstrate the challenging nature of the task with lower prediction performance and limited agreement between models and experts. Further, we analyze the robustness of these models in dealing with out-of-domain (OOD) data and observe overall limited performance. Our dataset poses unique challenges offering significant room for improvement regarding performance, explainability, and robustness.

The proliferation of harmful online content--e.g., toxicity, spam, and negative sentiment--demands robust and adaptable moderation systems. However, prevailing moderation systems are centralized and task-specific, offering limited transparency and neglecting diverse user preferences--an approach ill-suited for privacy-sensitive or decentralized environments. We propose a novel framework that leverages in-context learning (ICL) with foundation models to unify the detection of toxicity, spam, and negative sentiment across binary, multi-class, and multi-label settings. Crucially, our approach enables lightweight personalization, allowing users to easily block new categories, unblock existing ones, or extend detection to semantic variations through simple prompt-based interventions--all without model retraining. Extensive experiments on public benchmarks (TextDetox, UCI SMS, SST2) and a new, annotated Mastodon dataset reveal that: (i) foundation models achieve strong cross-task generalization, often matching or surpassing task-specific fine-tuned models; (ii) effective personalization is achievable with as few as one user-provided example or definition; and (iii) augmenting prompts with label definitions or rationales significantly enhances robustness to noisy, real-world data. Our work demonstrates a definitive shift beyond one-size-fits-all moderation, establishing ICL as a practical, privacy-preserving, and highly adaptable pathway for the next generation of user-centric content safety systems. To foster reproducibility and facilitate future research, we publicly release our code on GitHub and the annotated Mastodon dataset on Hugging Face.

The global cost of drug discovery and development exceeds $200 billion annually. The main results of drug discovery and development are the outcomes of clinical trials, which directly influence the regulatory approval of new drug candidates and ultimately affect patient outcomes. Despite their significance, large-scale, high-quality clinical trial outcome data are not readily available to the public. Suppose a large clinical trial outcome dataset is provided; machine learning researchers can potentially develop accurate prediction models using past trials and outcome labels, which could help prioritize and optimize therapeutic programs, ultimately benefiting patients. This paper introduces Clinical Trial Outcome (CTO) dataset, the largest trial outcome dataset with around 479K clinical trials, aggregating outcomes from multiple sources of weakly supervised labels, minimizing the noise from individual sources, and eliminating the need for human annotation. These sources include large language model (LLM) decisions on trial-related documents, news headline sentiments, stock prices of trial sponsors, trial linkages across phases, and other signals such as patient dropout rates and adverse events. CTO's labels show unprecedented agreement with supervised clinical trial outcome labels from test split of the supervised TOP dataset, with a 91 F1.

The primary goal of drug safety researchers and regulators is to promptly identify adverse drug reactions. Doing so may in turn prevent or reduce the harm to patients and ultimately improve public health. Evaluating and monitoring drug safety (i.e., pharmacovigilance) involves analyzing an ever growing collection of spontaneous reports from health professionals, physicians, and pharmacists, and information voluntarily submitted by patients. In this scenario, facilitating analysis of such reports via automation has the potential to rapidly identify safety signals. Unfortunately, public resources for developing natural language models for this task are scant. We present PHEE, a novel dataset for pharmacovigilance comprising over 5000 annotated events from medical case reports and biomedical literature, making it the largest such public dataset to date. We describe the hierarchical event schema designed to provide coarse and fine-grained information about patients' demographics, treatments and (side) effects. Along with the discussion of the dataset, we present a thorough experimental evaluation of current state-of-the-art approaches for biomedical event extraction, point out their limitations, and highlight open challenges to foster future research in this area.

Current Vision Language Models (VLMs) remain vulnerable to malicious prompts that induce harmful outputs. Existing safety benchmarks for VLMs primarily rely on automated evaluation methods, but these methods struggle to detect implicit harmful content or produce inaccurate evaluations. Therefore, we found that existing benchmarks have low levels of harmfulness, ambiguous data, and limited diversity in image-text pair combinations. To address these issues, we propose the ELITE benchmark, a high-quality safety evaluation benchmark for VLMs, underpinned by our enhanced evaluation method, the ELITE evaluator. The ELITE evaluator explicitly incorporates a toxicity score to accurately assess harmfulness in multimodal contexts, where VLMs often provide specific, convincing, but unharmful descriptions of images. We filter out ambiguous and low-quality image-text pairs from existing benchmarks using the ELITE evaluator and generate diverse combinations of safe and unsafe image-text pairs. Our experiments demonstrate that the ELITE evaluator achieves superior alignment with human evaluations compared to prior automated methods, and the ELITE benchmark offers enhanced benchmark quality and diversity. By introducing ELITE, we pave the way for safer, more robust VLMs, contributing essential tools for evaluating and mitigating safety risks in real-world applications.

The proliferation of online toxic speech is a pertinent problem posing threats to demographic groups. While explicit toxic speech contains offensive lexical signals, implicit one consists of coded or indirect language. Therefore, it is crucial for models not only to detect implicit toxic speech but also to explain its toxicity. This draws a unique need for unified frameworks that can effectively detect and explain implicit toxic speech. Prior works mainly formulated the task of toxic speech detection and explanation as a text generation problem. Nonetheless, models trained using this strategy can be prone to suffer from the consequent error propagation problem. Moreover, our experiments reveal that the detection results of such models are much lower than those that focus only on the detection task. To bridge these gaps, we introduce ToXCL, a unified framework for the detection and explanation of implicit toxic speech. Our model consists of three modules: a (i) Target Group Generator to generate the targeted demographic group(s) of a given post; an (ii) Encoder-Decoder Model in which the encoder focuses on detecting implicit toxic speech and is boosted by a (iii) Teacher Classifier via knowledge distillation, and the decoder generates the necessary explanation. ToXCL achieves new state-of-the-art effectiveness, and outperforms baselines significantly.

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and significant limitations persist in their design and implementation. Notably, LLMs struggle with structured data, such as graphs, and often falter when tasked with answering domain-specific questions requiring deep expertise, such as those in biology and chemistry. In this paper, we explore a fundamental question: Can LLMs effectively handle molecule prediction tasks? Rather than pursuing top-tier performance, our goal is to assess how LLMs can contribute to diverse molecule tasks. We identify several classification and regression prediction tasks across six standard molecule datasets. Subsequently, we carefully design a set of prompts to query LLMs on these tasks and compare their performance with existing Machine Learning (ML) models, which include text-based models and those specifically designed for analysing the geometric structure of molecules. Our investigation reveals several key insights: Firstly, LLMs generally lag behind ML models in achieving competitive performance on molecule tasks, particularly when compared to models adept at capturing the geometric structure of molecules, highlighting the constrained ability of LLMs to comprehend graph data. Secondly, LLMs show promise in enhancing the performance of ML models when used collaboratively. Lastly, we engage in a discourse regarding the challenges and promising avenues to harness LLMs for molecule prediction tasks. The code and models are available at https://github.com/zhiqiangzhongddu/LLMaMol.

Even with various regulations in place across countries and social media platforms (Government of India, 2021; European Parliament and Council of the European Union, 2022, digital abusive speech remains a significant issue. One potential approach to address this challenge is automatic text detoxification, a text style transfer (TST) approach that transforms toxic language into a more neutral or non-toxic form. To date, the availability of parallel corpora for the text detoxification task (Logachevavet al., 2022; Atwell et al., 2022; Dementievavet al., 2024a) has proven to be crucial for state-of-the-art approaches. With this work, we extend parallel text detoxification corpus to new languages -- German, Chinese, Arabic, Hindi, and Amharic -- testing in the extensive multilingual setup TST baselines. Next, we conduct the first of its kind an automated, explainable analysis of the descriptive features of both toxic and non-toxic sentences, diving deeply into the nuances, similarities, and differences of toxicity and detoxification across 9 languages. Finally, based on the obtained insights, we experiment with a novel text detoxification method inspired by the Chain-of-Thoughts reasoning approach, enhancing the prompting process through clustering on relevant descriptive attributes.

This study provides an efficient approach for using text data to calculate patent-to-patent (p2p) technological similarity, and presents a hybrid framework for leveraging the resulting p2p similarity for applications such as semantic search and automated patent classification. We create embeddings using Sentence-BERT (SBERT) based on patent claims. We leverage SBERTs efficiency in creating embedding distance measures to map p2p similarity in large sets of patent data. We deploy our framework for classification with a simple Nearest Neighbors (KNN) model that predicts Cooperative Patent Classification (CPC) of a patent based on the class assignment of the K patents with the highest p2p similarity. We thereby validate that the p2p similarity captures their technological features in terms of CPC overlap, and at the same demonstrate the usefulness of this approach for automatic patent classification based on text data. Furthermore, the presented classification framework is simple and the results easy to interpret and evaluate by end-users. In the out-of-sample model validation, we are able to perform a multi-label prediction of all assigned CPC classes on the subclass (663) level on 1,492,294 patents with an accuracy of 54% and F1 score > 66%, which suggests that our model outperforms the current state-of-the-art in text-based multi-label and multi-class patent classification. We furthermore discuss the applicability of the presented framework for semantic IP search, patent landscaping, and technology intelligence. We finally point towards a future research agenda for leveraging multi-source patent embeddings, their appropriateness across applications, as well as to improve and validate patent embeddings by creating domain-expert curated Semantic Textual Similarity (STS) benchmark datasets.

We present the full-size Russian complexly NER-labeled corpus of Internet user reviews, along with an evaluation of accuracy levels reached on this corpus by a set of advanced deep learning neural networks to extract the pharmacologically meaningful entities from Russian texts. The corpus annotation includes mentions of the following entities: Medication (33005 mentions), Adverse Drug Reaction (1778), Disease (17403), and Note (4490). Two of them - Medication and Disease - comprise a set of attributes. A part of the corpus has the coreference annotation with 1560 coreference chains in 300 documents. Special multi-label model based on a language model and the set of features is developed, appropriate for presented corpus labeling. The influence of the choice of different modifications of the models: word vector representations, types of language models pre-trained for Russian, text normalization styles, and other preliminary processing are analyzed. The sufficient size of our corpus allows to study the effects of particularities of corpus labeling and balancing entities in the corpus. As a result, the state of the art for the pharmacological entity extraction problem for Russian is established on a full-size labeled corpus. In case of the adverse drug reaction (ADR) recognition, it is 61.1 by the F1-exact metric that, as our analysis shows, is on par with the accuracy level for other language corpora with similar characteristics and the ADR representativnes. The evaluated baseline precision of coreference relation extraction on the corpus is 71, that is higher the results reached on other Russian corpora.

Millions of individuals' well-being are challenged by the harms of substance use. Harm reduction as a public health strategy is designed to improve their health outcomes and reduce safety risks. Some large language models (LLMs) have demonstrated a decent level of medical knowledge, promising to address the information needs of people who use drugs (PWUD). However, their performance in relevant tasks remains largely unexplored. We introduce HRIPBench, a benchmark designed to evaluate LLM's accuracy and safety risks in harm reduction information provision. The benchmark dataset HRIP-Basic has 2,160 question-answer-evidence pairs. The scope covers three tasks: checking safety boundaries, providing quantitative values, and inferring polysubstance use risks. We build the Instruction and RAG schemes to evaluate model behaviours based on their inherent knowledge and the integration of domain knowledge. Our results indicate that state-of-the-art LLMs still struggle to provide accurate harm reduction information, and sometimes, carry out severe safety risks to PWUD. The use of LLMs in harm reduction contexts should be cautiously constrained to avoid inducing negative health outcomes. WARNING: This paper contains illicit content that potentially induces harms.

Disclaimer: Samples in this paper may be harmful and cause discomfort! Patronizing and condescending language (PCL) is a form of speech directed at vulnerable groups. As an essential branch of toxic language, this type of language exacerbates conflicts and confrontations among Internet communities and detrimentally impacts disadvantaged groups. Traditional pre-trained language models (PLMs) perform poorly in detecting PCL due to its implicit toxicity traits like hypocrisy and false sympathy. With the rise of large language models (LLMs), we can harness their rich emotional semantics to establish a paradigm for exploring implicit toxicity. In this paper, we introduce PclGPT, a comprehensive LLM benchmark designed specifically for PCL. We collect, annotate, and integrate the Pcl-PT/SFT dataset, and then develop a bilingual PclGPT-EN/CN model group through a comprehensive pre-training and supervised fine-tuning staircase process to facilitate implicit toxic detection. Group detection results and fine-grained detection from PclGPT and other models reveal significant variations in the degree of bias in PCL towards different vulnerable groups, necessitating increased societal attention to protect them.

Label errors have been found to be prevalent in popular text, vision, and audio datasets, which heavily influence the safe development and evaluation of machine learning algorithms. Despite increasing efforts towards improving the quality of generic data types, such as images and texts, the problem of mislabel detection in graph data remains underexplored. To bridge the gap, we explore mislabelling issues in popular real-world graph datasets and propose GraphCleaner, a post-hoc method to detect and correct these mislabelled nodes in graph datasets. GraphCleaner combines the novel ideas of 1) Synthetic Mislabel Dataset Generation, which seeks to generate realistic mislabels; and 2) Neighborhood-Aware Mislabel Detection, where neighborhood dependency is exploited in both labels and base classifier predictions. Empirical evaluations on 6 datasets and 6 experimental settings demonstrate that GraphCleaner outperforms the closest baseline, with an average improvement of 0.14 in F1 score, and 0.16 in MCC. On real-data case studies, GraphCleaner detects real and previously unknown mislabels in popular graph benchmarks: PubMed, Cora, CiteSeer and OGB-arxiv; we find that at least 6.91% of PubMed data is mislabelled or ambiguous, and simply removing these mislabelled data can boost evaluation performance from 86.71% to 89.11%.

Conventional multi-label recognition methods often focus on label confidence, frequently overlooking the pivotal role of partial order relations consistent with human preference. To resolve these issues, we introduce a novel method for multimodal label relevance ranking, named Label Relevance Ranking with Proximal Policy Optimization (LR2PPO), which effectively discerns partial order relations among labels. LR2PPO first utilizes partial order pairs in the target domain to train a reward model, which aims to capture human preference intrinsic to the specific scenario. Furthermore, we meticulously design state representation and a policy loss tailored for ranking tasks, enabling LR2PPO to boost the performance of label relevance ranking model and largely reduce the requirement of partial order annotation for transferring to new scenes. To assist in the evaluation of our approach and similar methods, we further propose a novel benchmark dataset, LRMovieNet, featuring multimodal labels and their corresponding partial order data. Extensive experiments demonstrate that our LR2PPO algorithm achieves state-of-the-art performance, proving its effectiveness in addressing the multimodal label relevance ranking problem. Codes and the proposed LRMovieNet dataset are publicly available at https://github.com/ChazzyGordon/LR2PPO.

High-throughput drug screening -- using cell imaging or gene expression measurements as readouts of drug effect -- is a critical tool in biotechnology to assess and understand the relationship between the chemical structure and biological activity of a drug. Since large-scale screens have to be divided into multiple experiments, a key difficulty is dealing with batch effects, which can introduce systematic errors and non-biological associations in the data. We propose InfoCORE, an Information maximization approach for COnfounder REmoval, to effectively deal with batch effects and obtain refined molecular representations. InfoCORE establishes a variational lower bound on the conditional mutual information of the latent representations given a batch identifier. It adaptively reweighs samples to equalize their implied batch distribution. Extensive experiments on drug screening data reveal InfoCORE's superior performance in a multitude of tasks including molecular property prediction and molecule-phenotype retrieval. Additionally, we show results for how InfoCORE offers a versatile framework and resolves general distribution shifts and issues of data fairness by minimizing correlation with spurious features or removing sensitive attributes. The code is available at https://github.com/uhlerlab/InfoCORE.

Transforming unstructured text into structured and meaningful forms, organized by useful category labels, is a fundamental step in text mining for downstream analysis and application. However, most existing methods for producing label taxonomies and building text-based label classifiers still rely heavily on domain expertise and manual curation, making the process expensive and time-consuming. This is particularly challenging when the label space is under-specified and large-scale data annotations are unavailable. In this paper, we address these challenges with Large Language Models (LLMs), whose prompt-based interface facilitates the induction and use of large-scale pseudo labels. We propose TnT-LLM, a two-phase framework that employs LLMs to automate the process of end-to-end label generation and assignment with minimal human effort for any given use-case. In the first phase, we introduce a zero-shot, multi-stage reasoning approach which enables LLMs to produce and refine a label taxonomy iteratively. In the second phase, LLMs are used as data labelers that yield training samples so that lightweight supervised classifiers can be reliably built, deployed, and served at scale. We apply TnT-LLM to the analysis of user intent and conversational domain for Bing Copilot (formerly Bing Chat), an open-domain chat-based search engine. Extensive experiments using both human and automatic evaluation metrics demonstrate that TnT-LLM generates more accurate and relevant label taxonomies when compared against state-of-the-art baselines, and achieves a favorable balance between accuracy and efficiency for classification at scale. We also share our practical experiences and insights on the challenges and opportunities of using LLMs for large-scale text mining in real-world applications.

Prompt Tuning is emerging as a scalable and cost-effective method to fine-tune Pretrained Language Models (PLMs), which are often referred to as Large Language Models (LLMs). This study benchmarks the performance and computational efficiency of Prompt Tuning and baselines for multi-label text classification. This is applied to the challenging task of classifying companies into an investment firm's proprietary industry taxonomy, supporting their thematic investment strategy. Text-to-text classification is frequently reported to outperform task-specific classification heads, but has several limitations when applied to a multi-label classification problem where each label consists of multiple tokens: (a) Generated labels may not match any label in the label taxonomy; (b) The fine-tuning process lacks permutation invariance and is sensitive to the order of the provided labels; (c) The model provides binary decisions rather than appropriate confidence scores. Limitation (a) is addressed by applying constrained decoding using Trie Search, which slightly improves classification performance. All limitations (a), (b), and (c) are addressed by replacing the PLM's language head with a classification head, which is referred to as Prompt Tuned Embedding Classification (PTEC). This improves performance significantly, while also reducing computational costs during inference. In our industrial application, the training data is skewed towards well-known companies. We confirm that the model's performance is consistent across both well-known and less-known companies. Our overall results indicate the continuing need to adapt state-of-the-art methods to domain-specific tasks, even in the era of PLMs with strong generalization abilities. We release our codebase and a benchmarking dataset at https://github.com/EQTPartners/PTEC.

In recent years, Large Language Models (LLMs) have achieved significant success in natural language processing (NLP) and various interdisciplinary areas. However, applying LLMs to chemistry is a complex task that requires specialized domain knowledge. This paper provides a thorough exploration of the nuanced methodologies employed in integrating LLMs into the field of chemistry, delving into the complexities and innovations at this interdisciplinary juncture. Specifically, our analysis begins with examining how molecular information is fed into LLMs through various representation and tokenization methods. We then categorize chemical LLMs into three distinct groups based on the domain and modality of their input data, and discuss approaches for integrating these inputs for LLMs. Furthermore, this paper delves into the pretraining objectives with adaptations to chemical LLMs. After that, we explore the diverse applications of LLMs in chemistry, including novel paradigms for their application in chemistry tasks. Finally, we identify promising research directions, including further integration with chemical knowledge, advancements in continual learning, and improvements in model interpretability, paving the way for groundbreaking developments in the field.

The Russian Drug Reaction Corpus (RuDReC) is a new partially annotated corpus of consumer reviews in Russian about pharmaceutical products for the detection of health-related named entities and the effectiveness of pharmaceutical products. The corpus itself consists of two parts, the raw one and the labelled one. The raw part includes 1.4 million health-related user-generated texts collected from various Internet sources, including social media. The labelled part contains 500 consumer reviews about drug therapy with drug- and disease-related information. Labels for sentences include health-related issues or their absence. The sentences with one are additionally labelled at the expression level for identification of fine-grained subtypes such as drug classes and drug forms, drug indications, and drug reactions. Further, we present a baseline model for named entity recognition (NER) and multi-label sentence classification tasks on this corpus. The macro F1 score of 74.85% in the NER task was achieved by our RuDR-BERT model. For the sentence classification task, our model achieves the macro F1 score of 68.82% gaining 7.47% over the score of BERT model trained on Russian data. We make the RuDReC corpus and pretrained weights of domain-specific BERT models freely available at https://github.com/cimm-kzn/RuDReC

Adverse drug events (ADEs) significantly impact clinical research, causing many clinical trial failures. ADE prediction is key for developing safer medications and enhancing patient outcomes. To support this effort, we introduce CT-ADE, a dataset for multilabel predictive modeling of ADEs in monopharmacy treatments. CT-ADE integrates data from 2,497 unique drugs, encompassing 168,984 drug-ADE pairs extracted from clinical trials, annotated with patient and contextual information, and comprehensive ADE concepts standardized across multiple levels of the MedDRA ontology. Preliminary analyses with large language models (LLMs) achieved F1-scores up to 55.90%. Models using patient and contextual information showed F1-score improvements of 21%-38% over models using only chemical structure data. Our results highlight the importance of target population and treatment regimens in the predictive modeling of ADEs, offering greater performance gains than LLM domain specialization and scaling. CT-ADE provides an essential tool for researchers aiming to leverage artificial intelligence and machine learning to enhance patient safety and minimize the impact of ADEs on pharmaceutical research and development. The dataset is publicly accessible at https://github.com/ds4dh/CT-ADE.

Toxic content has become an increasingly critical social issue with the rapid expansion of online communication. While numerous studies explored methods for detecting and detoxifying such content, most have focused primarily on English, leaving low-resource language underrepresented. Consequently, Large Language Models~(LLMs) often struggle to identify and neutralize toxic expressions in these languages. This challenge becomes even more pronounced when user employ obfuscation techniques to evade detection systems. Therefore, we propose a KOTOX: Korean Toxic Dataset for deobfuscation and detoxicification to address this issue. We categorize various obfuscation approaches based on linguistic characteristics of Korean and define a set of transformation rules grounded in real-word examples. Using these rules, we construct three dataset versions (easy, normal, and hard) representing different levels of obfuscation difficulty. This is the first dataset that simultaneously supports deobfuscation and detoxification for the Korean language. We expect it to facilitate better understanding and mitigating of obfuscated toxic content in LLM for low-resource languages. Our code and data are available at https://github.com/leeyejin1231/KOTOX.