China

Large Language Models (LLMs) have demonstrated capabilities in natural language formulations of molecular property prediction tasks, but little is known about how performance depends on the representation of input molecules to the model; the status quo approach is to use SMILES strings, although alternative chemical notations convey molecular information differently, each with their own strengths and weaknesses. To learn more about molecular string representation preferences in LLMs, we compare the performance of four recent models---GPT-4o, Gemini 1.5 Pro, Llama 3.1 405b, and Mistral Large 2---on molecular property prediction tasks from the MoleculeNet benchmark across five different molecular string representations: SMILES, DeepSMILES, SELFIES, InChI, and IUPAC names. We find statistically significant zero- and few-shot preferences for InChI and IUPAC names, potentially due to representation granularity, favorable tokenization, and prevalence in pretraining corpora. This contradicts previous assumptions that molecules should be presented to LLMs as SMILES strings. When these preferences are taken advantage of, few-shot performance rivals or surpasses many previous conventional approaches to property prediction, with the advantage of explainable predictions through chain-of-thought reasoning not held by task-specific models.

EMNLP 2025

Molecular String Representation Preferences in Pretrained LLMs: A Comparative Study in Zero- &amp; Few-Shot Molecular Property Prediction

chemical nlp

molecules

tokenization

# Welcome everyone to ACL 2022!

The 60th Annual Meeting of the Association for Computational Linguistics is taking place May 22-27, 2022 as a hybrid event, in Dublin and online. We are happy to welcome all of you to this anniversary edition with an almost 50-50 in-person and virtual participation. 
The main conference program features oral presentations, in-person and virtual posters and demo sessions, a plenary session for our best paper presentations and awards, three amazing keynote events and two new initiatives of invited talks: Spotlight Talks for Young Rising Stars (STIRS) and The Next Big Idea Talks. Posters (including Findings of ACL 2022) and demos are grouped by areas for both the in-person and the virtual sessions. For the virtual component, the talks will be on Zoom and the posters and the demos will be in GatherTown. The Student Research Workshop will have an oral session and a poster session as part of Poster Session 1. The program also features eight Tutorials and 28 Workshops. 

 
We wish you a wonderful conference! 
[**The ACL 2022 Organizing Committee**](https://www.2022.aclweb.org/organisers)
 
[**Conference Handbook**](https://drive.google.com/file/d/1_BUCMfhMVrjG9E2e71aHdHeE28KSje0l/view?usp=sharing) 
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ACL 2022

The Association for Computational Linguistics (ACL) is the premier international scientific and professional society for people working on computational problems involving human language, a field often referred to as either computational linguistics or natural language processing (NLP). 

Molecular String Representation Preferences in Pretrained LLMs: A Comparative Study in Zero- & Few-Shot Molecular Property Prediction

poster

## Welcome!
"I am excited to welcome you to this year’s edition of the Conference on Empirical Methods in Natural Language Processing! Importantly, it marks the 30th edition of EMNLP. With over 8,000 submissions, more than 3,000 accepted papers, and thousands of attendees, we have come a long way from that first
workshop, which had 14 accepted papers. As the field looks ahead, Suzhou is the fitting location for celebrating this milestone: rooted in a long literary tradition, yet modern and forward-looking, and home to a large share of the NLP community." 

*Message from the General Chair, Dirk Hovy*

Celebrate 30 Years of EMNLP! 
EMNLP 2025 will be held in Suzhou, China from November 5th to November 9th, 2025.

Intrusion Detection Systems (IDS) play a crucial role in network security defense. However, a significant challenge for IDS in training detection models is the shortage of adequately labeled malicious samples. To address these issues, this paper introduces a novel semi-supervised framework GANGRL-LLM, which integrates Generative Adversarial Networks (GANs) with Large Language Models (LLMs) to enhance malicious code generation and SQL Injection (SQLi) detection capabilities in few-sample learning scenarios. Specifically, our framework adopts a collaborative training paradigm where: (1) the GAN-based discriminator improves malicious pattern recognition through adversarial learning with generated samples and limited real samples; and (2) the LLM-based generator refines the quality of malicious code synthesis using reward signals from the discriminator. The experimental results demonstrate that even with a limited number of labeled samples, our training framework is highly effective in enhancing both malicious code generation and detection capabilities. This dual enhancement capability offers a promising solution for developing adaptive defense systems capable of countering evolving cyber threats.

Learning from Few Samples: A Novel Approach for High-Quality Malcode Generation

Large language models (LLMs) struggle to navigate culturally specific communication norms, limiting their effectiveness in global contexts. We focus on Persian *taarof*, a social norm in Iranian interactions, which is a sophisticated system of ritual politeness that emphasizes deference, modesty, and indirectness, yet remains absent from existing cultural benchmarks. We introduce **TaarofBench**, the first benchmark for evaluating LLM understanding of taarof, comprising 450 role-play scenarios covering 12 common social interaction topics, validated by native speakers. Our evaluation of five frontier LLMs reveals substantial gaps in cultural competence, with accuracy rates 40-48% below native speakers when taarof is culturally appropriate. Performance varies between interaction topics, improves with Persian-language prompts, and exhibits gender-based asymmetries. We also show that responses rated "polite" by standard metrics often violate taarof norms, indicating the limitations of Western politeness frameworks. Through supervised fine-tuning and Direct Preference Optimization, we achieve 21.8% and 42.3% improvement in model alignment with cultural expectations. Our human study with 33 participants (11 native Persian, 11 heritage, and 11 non-Iranian speakers) forms baselines in varying degrees of familiarity with Persian norms. This work lays the foundation for developing diverse and culturally aware LLMs, enabling applications that better navigate complex social interactions.

We Politely Insist: Your LLM Must Learn the Persian Art of Taarof

Multi-modal large language model (MLLM)-based web agents interact with webpage environments by generating actions based on screenshots of the webpages. Environmental prompt injection attacks manipulate the environment to induce the web agent to perform a specific, attacker-chosen action--referred to as the target action--such as clicking on a designated coordinate on the monitor. However, existing attacks suffer from limited effectiveness or stealthiness, or are impractical in real-world settings. In this work, we propose EnvInjection, a new attack that addresses these limitations. Our attack adds a perturbation to the raw pixel values of the rendered webpage, which can be implemented by modifying the webpage's source code. After these perturbed pixels are mapped into a screenshot, the perturbation induces the web agent to perform the target action. We formulate the task of finding the perturbation as an optimization problem. A key challenge in solving this problem is that the mapping between raw pixel values and screenshot is non-differentiable, making it difficult to backpropagate gradients to the perturbation. To overcome this, we train a neural network to approximate the mapping and apply projected gradient descent to solve the reformulated optimization problem. Extensive evaluation on multiple webpage datasets shows that EnvInjection is highly effective and significantly outperforms existing baselines.

WebInject: Prompt Injection Attack to Web Agents

Modelling human variation in rating tasks is crucial for enabling AI systems for personalization, pluralistic model alignment, and computational social science. We propose representing individuals using {\em value profiles} -- natural language descriptions of underlying values compressed from in-context demonstrations -- along with a steerable decoder model to estimate ratings conditioned on a value profile or other rater information. To measure the predictive information in rater representations, we introduce an information-theoretic methodology. We find that demonstrations contain the most information, followed by value profiles and then demographics. However, value profiles offer advantages in terms of scrutability, interpretability, and steerability due to their compressed natural language format. Value profiles effectively compress the useful information from demonstrations ( 70% information preservation). Furthermore, clustering value profiles to identify similarly behaving individuals better explains rater variation than the most predictive demographic groupings. Going beyond test set performance, we show that the decoder models interpretably change ratings according to semantic profile differences, are well-calibrated, and can help explain instance-level disagreement by simulating an annotator population. These results demonstrate that value profiles offer novel, predictive ways to describe individual variation beyond demographics or group information.

Value Profiles for Encoding Human Variation

Once language models (LMs) are deployed, they can interact with users long-term, ideally evolving continuously based on user feedback. Asking direct feedback from users can be costly and disruptive, motivating our research in harvesting implicit user feedback from user interaction logs. In this work, we study implicit user feedback in two user-LM interaction datasets (WildChat and LMSYS). First, we analyze user feedback in the human-LLM conversation trajectory, providing insights on the patterns of implicit user feedback. Second, we study harvesting learning signals from such implicit user feedback. We find that the contents of user feedback (e.g., user wanted clarification), not just the polarity (e.g., users were unhappy with the previous model response), can provide helpful signals for improving model performance in some settings but not universally. We also find that the usefulness of user feedback is largely tied to the quality of the user's initial prompt. Together, we provide an in-depth study in implicit user feedback, showing its potential and limitations.

User Feedback in Human-LLM Dialogues: A Lens to Understand Users But Noisy as a Learning Signal

Compositional reasoning remains a persistent weakness of modern vision language models (VLMs): they often falter when a task hinges on understanding how multiple objects, attributes, and relations interact within an image. Multiple research works have attempted to improve compositionality performance by creative tricks such as improving prompt structure, chain of thought reasoning, etc. A more recent line of work attempts to impart additional reasoning in VLMs using well-trained Large Language Models (LLMs), which are far superior in linguistic understanding than VLMs to compensate for the limited linguistic prowess of VLMs. However, these approaches are either resource-intensive or do not provide an interpretable reasoning process. In this paper, we present "COCO-Tree" - a novel approach that augments VLM outputs with carefully designed neurosymbolic concept trees learned from LLMs to improve VLM's linguistic reasoning. COCO-Tree's beam search-inspired reasoning process boosts compositionality performance and provides a rationale behind VLM predictions. Empirical results on four compositionality benchmarks, Winoground, EqBench, ColorSwap, and SugarCrepe, in seven different open-source VLMs with varying sizes, demonstrate that COCO-Tree significantly improves compositional generalization by 5-10% over baselines.

COCO-Tree: Compositional Hierarchical Concept Trees for Enhanced Reasoning in Vision-Language Models

Autoregressive generative models play a key role in various language tasks, especially for modeling and evaluating long text sequences. While recent methods leverage stochastic representations to better capture sequence dynamics, encoding both temporal and structural dependencies and utilizing such information for evaluation remains challenging. In this work, we observe that fitting transformer-based model embeddings into a stochastic process yields ordered latent representations from originally unordered model outputs. Building on this insight and prior work, we theoretically introduce a novel likelihood-based evaluation metric BBScoreV2. Empirically, we demonstrate that the stochastic latent space induces a "clustered-to-temporal ordered" mapping of language model representations in high-dimensional space, offering both intuitive and quantitative support for the effectiveness of BBScoreV2. Furthermore, this structure aligns with intrinsic properties of natural language and enhances performance on tasks such as temporal consistency evaluation (e.g., Shuffle tasks) and AI-generated content detection.

BBScoreV2: Learning Time-Evolution and Latent Alignment from Stochastic Representation

We introduce Paralinguistic Speech Captions (ParaSpeechCaps), a large-scale dataset that annotates speech utterances with rich style captions. While rich abstract tags (e.g. guttural, nasal, pained) have been explored in small-scale human-annotated datasets, existing large-scale datasets only cover basic tags (e.g. low-pitched, slow, loud). We combine off-the-shelf text and speech embedders, classifiers and an audio language model to automatically scale rich tag annotations for the first time. ParaSpeechCaps covers a total of 59 style tags, including both speaker-level intrinsic tags and utterance-level situational tags. It consists of 282 hours of human-labelled data (PSC-Base) and 2450 hours of automatically annotated data (PSC-Scaled). We finetune Parler-TTS, an open-source style-prompted TTS model, on ParaSpeechCaps, and achieve improved style consistency (+7.9% Consistency MOS) and speech quality (+15.5% Naturalness MOS) over the best performing baseline that combines existing rich style tag datasets. We ablate several of our dataset design choices to lay the foundation for future work in this space. ParaSpeechCaps and our trained models will be open-sourced.

Scaling Rich Style-Prompted Text-to-Speech Datasets

Group Relative Policy Optimization (GRPO), which is widely adopted by R1-like reasoning models, has advanced mathematical reasoning. Nevertheless, GRPO faces challenges in reward sparsity, verbosity, and inadequate focus on problem difficulty. We propose GRPO-LEAD, enhancing GRPO with: (1) length-regularized rewards to encourage conciseness while maintaining accuracy; (2) explicit penalties for incorrect solutions to improve model precision; and (3) difficulty-aware advantage reweighting for robust generalization on challenging problems. Comprehensive evaluations demonstrate that GRPO-LEAD significantly improves reasoning accuracy, conciseness, and efficiency. Our approach achieves state-of-the-art performance for 14B-scale models, underscoring the synergy of our methods with appropriate model scale and high-quality data. Our source code, generated dataset, and models are available after the acceptance of this paper.

GRPO-LEAD: A Difficulty-Aware Reinforcement Learning Approach for Concise Mathematical Reasoning in Language Models

In this study, we investigate how different text types affect eye movements during reading, how decoding strategies used to generate texts interact with text type, and how text types modulate the influence of word-level psycholinguistic features such as surprisal, word length, and lexical frequency. Leveraging EMTeC (Bolliger et al., 2025), the first eye-tracking corpus of LLM-generated texts across six text types and multiple decoding algorithms, we show that text type strongly modulates cognitive effort during reading, that psycholinguistic effects induced by word-level features vary systematically across genres, and that decoding strategies interact with text types to shape reading behavior. These findings offer insights into genre-specific cognitive processing and have implications for the human-centric design of AI-generated texts.

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Learning from Few Samples: A Novel Approach for High-Quality Malcode Generation

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