In real-world drug design, molecule optimization requires selectively improving multiple molecular properties up to pharmaceutically relevant levels, while maintaining others that already meet such criteria. However, existing computational approaches and instruction-tuned LLMs fail to capture such nuanced property-specific objectives, limiting their practical applicability. To address this, we introduce C-MuMOInstruct, the first instruction-tuning dataset focused on multi-property optimization with explicit, property-specific objectives. Leveraging C-MuMOInstruct, we develop GeLLM⁴O-Cs, a series of instruction-tuned LLMs that can perform targeted property-specific optimization. Our experiments across 5 in-distribution and 5 out-of-distribution tasks show that GeLLM⁴O-Cs consistently outperform strong baselines, achieving up to 126% higher success rate. Notably, GeLLM⁴O-Cs exhibit impressive 0-shot generalization to novel optimization tasks and unseen instructions. This offers a step toward a foundational LLM to support realistic, diverse optimizations with property-specific objectives. C-MuMOInstruct and code are accessible through https://github.com/ninglab/GeLLMO-C.
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How Real Are Synthetic Therapy Conversations? Evaluating Fidelity in Prolonged Exposure Dialogues
PDF ↗Synthetic data adoption in healthcare is driven by privacy concerns, data access limitations, and high annotation costs. We explore synthetic Prolonged Exposure (PE) therapy conversations for PTSD as a scalable alternative for training clinical models. We systematically compare real and synthetic dialogues using linguistic, structural, and protocol-specific metrics like turn-taking and treatment fidelity. We introduce and evaluate PE-specific metrics, offering a novel framework for assessing clinical fidelity beyond surface fluency. Our findings show that while synthetic data successfully mitigates data scarcity and protects privacy, capturing the most subtle therapeutic dynamics remains a complex challenge. Synthetic dialogues successfully replicate key linguistic features of real conversations, for instance, achieving a similar Readability Score (89.2 vs. 88.1), while showing differences in some key fidelity markers like distress monitoring. This comparison highlights the need for fidelity-aware metrics that go beyond surface fluency to identify clinically significant nuances. Our model-agnostic framework is a critical tool for developers and clinicians to benchmark generative model fidelity before deployment in sensitive applications. Our findings help clarify where synthetic data can effectively complement real-world datasets, while also identifying areas for future refinement.
While powerful, large language models (LLMs) present significant fine-tuning challenges due to their size. Parameter-efficient fine-tuning (PEFT) methods like LoRA provide solutions, yet suffer from critical optimizer inefficiencies; notably basis redundancy in LoRA’s B matrix when using AdamW, which fundamentally limits performance. We address this by optimizing the B matrix on the Stiefel manifold, imposing explicit orthogonality constraints that achieve near-perfect orthogonality and full effective rank. This geometric approach dramatically enhances parameter efficiency and representational capacity. Our Stiefel optimizer consistently outperforms AdamW across benchmarks with both LoRA and DoRA, demonstrating that geometric constraints are the key to unlocking LoRA’s full potential for effective LLM fine-tuning.
Decoupled Proxy Alignment: Mitigating Language Prior Conflict for Multimodal Alignment in MLLMs
PDF ↗Multimodal large language models (MLLMs) have gained significant attention due to their impressive ability to integrate vision and language modalities. Recent advancements in MLLMs have primarily focused on improving performance through high-quality datasets, novel architectures, and optimized training strategies. However, in this paper, we identify a previously overlooked issue, language prior conflict, a mismatch between the inherent language priors of large language models (LLMs) and the language priors in training datasets. This conflict leads to suboptimal vision-language alignment, as MLLMs are prone to adapting to the language style of training samples. To address this issue, we propose a novel training method called Decoupled Proxy Alignment (DPA). DPA introduces two key innovations: (1) the use of a proxy LLM during pretraining to decouple the vision-language alignment process from language prior interference, and (2) dynamic loss adjustment based on visual relevance to strengthen optimization signals for visually relevant tokens. Extensive experiments demonstrate that DPA significantly mitigates the language prior conflict, achieving superior alignment performance across diverse datasets, model families, and scales. Our method not only improves the effectiveness of MLLM training but also shows exceptional generalization capabilities, making it a robust approach for vision-language alignment.
CulturalFrames: Assessing Cultural Expectation Alignment in Text-to-Image Models and Evaluation Metrics
PDF ↗The increasing ubiquity of text-to-image (T2I) models as tools for visual content generation raises concerns about their ability to accurately represent diverse cultural contexts - where missed cues can stereotype communities and undermine usability. In this work, we present the first study to systematically quantify the alignment of T2I models and evaluation metrics with respect to both explicit (stated) as well as implicit (unstated, implied by the prompt’s cultural context) cultural expectations. To this end, we introduce CulturalFrames, a novel benchmark designed for rigorous human evaluation of cultural representation in visual generations. Spanning 10 countries and 5 socio-cultural domains, CulturalFrames comprises 983 prompts, 3637 corresponding images generated by 4 state-of-the-art T2I models, and over 10k detailed human annotations. We find that across models and countries, cultural expectations are missed an average of 44% of the time. Among these failures, explicit expectations are missed at a surprisingly high average rate of 68%, while implicit expectation failures are also significant, averaging 49%. Furthermore, we show that existing T2I evaluation metrics correlate poorly with human judgments of cultural alignment, irrespective of their internal reasoning. Collectively, our findings expose critical gaps, provide a concrete testbed, and outline actionable directions for developing culturally informed T2I models and metrics that improve global usability.
TreeBoN: Enhancing Inference-Time Alignment with Speculative Tree-Search and Best-of-N Sampling
PDF ↗Inference-time alignment enhances the performance of large language models without requiring additional training or fine-tuning but presents challenges due to balancing computational efficiency with high-quality output. Best-of-N (BoN) sampling, as a simple yet powerful approach, generates multiple responses and selects the best one, achieving improved performance but with a high computational cost. We propose TreeBoN, a novel framework that integrates a speculative tree-search strategy into Best-of-N (BoN) Sampling. TreeBoN maintains a set of parent nodes, iteratively branching and pruning low-quality responses, thereby reducing computational overhead while maintaining high output quality. Our approach also leverages token-level rewards from Direct Preference Optimization (DPO) to guide tree expansion and prune low-quality paths. We evaluate TreeBoN using AlpacaFarm, UltraFeedback, GSM8K, HH-RLHF, and TutorEval datasets, demonstrating consistent improvements. Specifically, TreeBoN achieves a 65% win rate at maximum lengths of 192 and 384 tokens, outperforming standard BoN with the same computational cost. Furthermore, TreeBoN achieves around a 60% win rate across longer responses, showcasing its scalability and alignment efficacy.
Large language models (LLMs) are ubiquitous in modern day natural language processing. However, previous work has shown degraded LLM performance for under-represented English dialects. We analyze the effects of typifying “standard” American English language questions as non-”standard” dialectal variants on multiple choice question answering tasks and find up to a 20% reduction in accuracy. Additionally, we investigate the grammatical basis of under-performance in non-”standard” English questions. We find that individual grammatical rules have varied effects on performance, but some are more consequential than others: three specific grammar rules (existential “it”, zero copula, and y’all) can explain the majority of performance degradation observed in multiple dialects. We call for future work to investigate bias mitigation methods focused on individual, high-impact grammatical structures.
LAWCAT: Efficient Distillation from Quadratic to Linear Attention with Convolution across Tokens for Long Context Modeling
PDF ↗Although transformer architectures have achieved state-of-the-art performance across diverse domains, their quadratic computational complexity with respect to sequence length remains a significant bottleneck, particularly for latency-sensitive long-context applications. While recent linear-complexity alternatives are increasingly powerful, effectively training them from scratch is still resource-intensive. To overcome these limitations, we propose LAWCAT (Linear Attention with Convolution Across Time), a novel linearization framework designed to efficiently transfer the capabilities of pretrained transformers into a performant linear attention architecture. LAWCAT integrates causal Conv1D layers to enhance local dependency modeling and employs normalized gated linear attention to improve generalization across varying context lengths. Our comprehensive evaluations demonstrate that, distilling Mistral-7B with only 1K-length sequences yields over 90% passkey retrieval accuracy up to 22K tokens, significantly extending its effective context window. Similarly, Llama3.2-1B LAWCAT variant achieves competitive performance on S-NIAH 1&2&3 tasks (1K-8K context length) and BABILong benchmark (QA2&QA3, 0K-16K context length), requiring less than 0.1% pre-training tokens compared with pre-training models. Furthermore, LAWCAT exhibits faster prefill speeds than FlashAttention-2 for sequences exceeding 8K tokens. LAWCAT thus provides an efficient pathway to high-performance, long-context linear models suitable for edge deployment, reducing reliance on extensive long-sequence training data and computational resources.
Controlled paraphrase generation produces paraphrases that preserve meaning while allowing precise control over linguistic attributes of the output. We introduce LingConv, an encoder-decoder framework that enables fine-grained control over 40 linguistic attributes in English. To improve reliability, we introduce a novel inference-time quality control mechanism that iteratively refines attribute embeddings to generate paraphrases that closely match target attributes without sacrificing semantic fidelity. LingConv reduces attribute error by up to 34% over existing models, with the quality control mechanism contributing an additional 14% improvement.
SCoder: Progressive Self-Distillation for Bootstrapping Small-Scale Data Synthesizers to Empower Code LLMs
PDF ↗Existing code large language models (LLMs) often rely on large-scale instruction data distilled from proprietary LLMs for fine-tuning, which typically incurs high costs. In this paper, we explore the potential of small-scale open-source LLMs (e.g., 7B) as synthesizers for high-quality code instruction data construction. We first observe that the data synthesis capability of small-scale LLMs can be enhanced by training on a few superior data synthesis samples from proprietary LLMs. Building on this, we propose a novel iterative self-distillation approach to bootstrap small-scale LLMs, transforming them into powerful synthesizers that reduce reliance on proprietary LLMs and minimize costs. Concretely, in each iteration, to obtain diverse and high-quality self-distilled data, we design multi-checkpoint sampling and multi-aspect scoring strategies for initial data selection. Furthermore, to identify the most influential samples, we introduce a gradient-based influence estimation method for final data filtering. Based on the code instruction datasets from the small-scale synthesizers, we develop SCoder, a family of code generation models fine-tuned from DeepSeek-Coder. SCoder models achieve state-of-the-art code generation capabilities, demonstrating the effectiveness of our method.
Recent works began to automate the design of agentic systems using meta-agents that propose and iteratively refine new agent architectures. In this paper, we examine three key challenges in a common class of meta-agents. First, we investigate how a meta-agent learns across iterations and find that simply expanding the context with all previous agents, as proposed by previous works, performs worse than ignoring prior designs entirely. We show that the performance improves with an evolutionary approach. Second, although the meta-agent designs multiple agents during training, it typically commits to a single agent at test time. We find that the designed agents have low behavioral diversity, limiting the potential for their complementary use. Third, we assess when automated design is economically viable. We find that only in a few cases—specifically, two datasets—the overall cost of designing and deploying the agents is lower than that of human-designed agents when deployed on over 15,000 examples. In contrast, the performance gains for other datasets do not justify the design cost, regardless of scale.
We observed that Contrastive Language-Image Pretraining (CLIP) models struggle with real-world downstream tasks such as road traffic anomaly detection, due to their inability to effectively capture spatial and action relationships between objects within images. To address this, we compile and curate a dataset with 1M samples of images using language supervision provided by the common image caption dataset, in which each image is paired with subject-relationship-object descriptions emphasizing spatial and action interactions, and train a Spatial and Action relationship aware CLIP (SA-CLIP) model. We evaluated the proposed model on the Visual Spatial Reasoning (VSR) dataset and further verified its effectiveness on the Detection-of-Traffic-Anomaly (DoTA) dataset. Experiment results show that the proposed SA-CLIP demonstrates strong abilities in understanding spatial relationships while achieving good zero-shot performance on the traffic anomaly detection task.
Compositional generalization benchmarks seek to assess whether learning agents can successfully combine familiar concepts in novel ways. COGS (Kim & Linzen 2020, COGS, EMNLP) provides a suite of such tasks in the area of interpretive semantics (mapping sentences to logical forms). A noteworthy finding for COGS is that model performance varies widely across tasks. In this paper, we argue that these performance differences reflect deep properties of these tasks. We focus on two COGS tasks: an easy task (models are generally successful) and a hard task (no present-day models get any traction). Using both experiments and conceptual analysis, we argue that the easy task requires only a single distributional generalization that is well-supported by the training data, whereas the hard task involves a learning target that is ambiguous or even contradicted by the training data. We additionally argue that pretraining can disambiguate the hard task without compromising the goal of testing compositional generalization. Overall, our findings offer practical guidance to designers of compositional generalization benchmarks and also yield new insights into the nature of compositionality itself.
Beliefs are interconnected, influencing how people process and update what they think. To study the interconnectedness of beliefs at scale, we introduce a novel analytical pipeline leveraging a finetuned GPT-4o model to infer belief structures from large-scale social media data. We evaluate the model’s performance by (1) comparing it to human annotated data (2) and its inferences to human-generated survey data. Our results show that a fine-tuned GPT-4o model can effectively recover belief structures, allowing for a level of scalability and efficiency that is impossible using traditional survey methods of data collection. This work demonstrates the potential for large language models to perform belief inference tasks and provides a framework for future research on the analysis of belief structures.
Table question answering is a popular task that assesses a model’s ability to understand and interact with structured data. However, the given table often does not contain sufficient information to answer the question, necessitating the integration of external knowledge. Existing methods either convert both the table and external knowledge into text, which neglects the structured nature of the table; or they embed queries for external sources in the interaction with the table, which complicates the process. In this paper, we propose a simple yet effective method to integrate external information in a given table. Our method first constructs an augmenting table containing the missing information and then generates a SQL query over the two tables to answer the question. Experiments show that our method outperforms strong baselines on three table QA benchmarks.
Neural network pruning has emerged as a promising approach for deploying LLMs in low-resource scenarios while preserving downstream task performance. However, for the first time, we reveal that such pruning disrupts LLMs’ internal activation features crucial for lie detection, where probing classifiers (typically small logistic regression models) trained on these features assess the truthfulness of LLM-generated statements. This discovery raises a crucial open question: how can we prune LLMs without sacrificing these critical lie detection capabilities? Our investigation further reveals that naively adjusting layer-wise pruning sparsity based on importance inadvertently removes crucial weights, failing to improve lie detection performance despite its reliance on the most crucial LLM layer. To address this issue, we propose Truthful Pruning aligned by Layer-wise Outliers (TPLO), which places greater emphasis on layers with more activation outliers and stronger discriminative features simultaneously. This preserves LLMs’ original performance while retaining critical features of inner states needed for robust lie detection. Moreover, we introduce a prompting rule to enrich the TruthfulQA benchmark for better calibrating LLM pruning. Empirical results show that our approach improves the hallucination detection for pruned LLMs (achieving 88% accuracy at 50% sparsity) and enhances their performance on TruthfulQA.
In the absence of sizable training data for most world languages and NLP tasks, translation-based strategies such as translate-test—evaluating on noisy source language data translated from the target language—and translate-train—training on noisy target language data translated from the source language—have been established as competitive approaches for cross-lingual transfer (XLT). For token classification tasks, these strategies require label projection: mapping the labels from each token in the original sentence to its counterpart(s) in the translation. To this end, it is common to leverage multilingual word aligners (WAs) derived from encoder language models such as mBERT or LaBSE. Despite obvious associations between machine translation (MT) and WA, research on extracting alignments with MT models is largely limited to exploiting cross-attention in encoder-decoder architectures, yielding poor WA results. In this work, in contrast, we propose TransAlign, a novel word aligner that utilizes the encoder of a massively multilingual MT model. We show that TransAlign not only achieves strong WA performance but substantially outperforms popular WA and state-of-the-art non-WA-based label projection methods in MT-based XLT for token classification.
Large Language Models with Temporal Reasoning for Longitudinal Clinical Summarization and Prediction
PDF ↗Recent advances in large language models (LLMs) have shown potential in clinical text summarization, but their ability to handle long patient trajectories with multi-modal data spread across time remains underexplored. This study systematically evaluates several state-of-the-art open-source LLMs, their Retrieval Augmented Generation (RAG) variants and chain-of-thought (CoT) prompting on long-context clinical summarization and prediction. We examine their ability to synthesize structured and unstructured Electronic Health Records (EHR) data while reasoning over temporal coherence, by re-engineering existing tasks, including discharge summarization and diagnosis prediction from two publicly available EHR datasets. Our results indicate that long context windows improve input integration but do not consistently enhance clinical reasoning, and LLMs are still struggling with temporal progression and rare disease prediction. While RAG shows improvements in hallucination in some cases, it does not fully address these limitations. Our work fills the gap in long clinical text summarization, establishing a foundation for evaluating LLMs with multi-modal data and temporal reasoning.
Large Vision-Language Models (LVLMs) process multimodal inputs consisting of text tokens and vision tokens extracted from images or videos. Due to the rich visual information, a single image can generate thousands of vision tokens, leading to high computational costs during the prefilling stage and significant memory overhead during decoding. Existing methods attempt to prune redundant vision tokens, revealing substantial redundancy in visual representations. However, these methods often struggle in shallow layers due to the lack of sufficient contextual information. We argue that many visual tokens are inherently redundant even in shallow layers and can be safely and effectively pruned with appropriate contextual signals. In this work, we propose CoViPAL, a layer-wise contextualized visual token pruning method that employs a Plug-and-Play Pruning Module (PPM) to predict and remove redundant vision tokens before they are processed by the LVLM. The PPM is lightweight, model-agnostic, and operates independently of the LVLM architecture, ensuring seamless integration with various models. Extensive experiments on multiple benchmarks demonstrate that CoViPAL outperforms training-free pruning methods under equal token budgets and surpasses training-based methods with comparable supervision. CoViPAL offers a scalable and efficient solution to improve inference efficiency in LVLMs without compromising accuracy.
Fine-Tuned Thoughts: Leveraging Chain-of-Thought Reasoning for Industrial Asset Health Monitoring
PDF ↗Small Language Models (SLMs) are becoming increasingly popular in specialized fields, such as industrial applications, due to their efficiency, lower computational requirements, and ability to be fine-tuned for domain-specific tasks, enabling accurate and cost-effective solutions. However, performing complex reasoning using SLMs in specialized fields such as Industry 4.0 remains challenging. In this paper, we propose a knowledge distillation framework for industrial asset health, which transfers reasoning capabilities via Chain-of-Thought (CoT) distillation from Large Language Models (LLMs) to smaller, more efficient models (SLMs). We discuss the advantages and the process of distilling LLMs using multi-choice question answering (MCQA) prompts to enhance reasoning and refine decision-making. We also perform in-context learning to verify the quality of the generated knowledge and benchmark the performance of fine-tuned SLMs with generated knowledge against widely used LLMs. The results show that the fine-tuned SLMs with CoT reasoning outperform the base models by a significant margin, narrowing the gap to their LLM counterparts. Our code is open-sourced at: https://github.com/IBM/FailureSensorIQ.