Recently, large language models (LLMs) have shown significant progress, approaching human perception levels. In this work, we demonstrate that despite these advances, LLMs still struggle to reason using molecular structural information. This gap is critical because many molecular properties, including functional groups, depend heavily on such structural details. To address this limitation, we propose an approach that sketches molecular structures for reasoning. Specifically, we introduce Molecular Structural Reasoning (MSR) framework to enhance the understanding of LLMs by explicitly incorporating the key structural features. We present two frameworks for scenarios where the target molecule is known or unknown. We verify that our MSR improves molecular understanding through extensive experiments.

Large language models (LLMs) are increasingly recognized as powerful tools for scientific discovery, particularly in molecular science. A fundamental requirement for these models is the ability to accurately understand molecular structures, commonly encoded in the SMILES representation. However, current LLMs struggle to interpret SMILES, even failing to carry out basic tasks such as counting molecular rings. To address this limitation, we introduce CLEANMOL, a novel framework that formulates SMILES parsing into a suite of clean and deterministic tasks explicitly designed to promote graph-level molecular comprehension. These tasks span from subgraph matching to global graph matching, providing structured supervision aligned with molecular structural properties. We construct a molecular pretraining dataset with adaptive difficulty scoring and pre-train open-source LLMs on these tasks. Our results show that CLEANMOL not only enhances structural comprehension but also achieves the best or competes with the baseline on the Mol-Instructions benchmark.

As large language models (LLMs) are progressively deployed in various real-world applications, personalization of LLMs has become increasingly important. While various approaches to LLM personalization such as prompt-based and training-based methods have been actively explored, the development of effective decoding-time algorithms remains largely overlooked, despite their demonstrated potential. In this paper, we propose Contrasting Personal Preference (CoPe), a novel decoding-time approach applied after performing parameter-efficient fine-tuning (PEFT) on user-specific data. Our core idea is to leverage reward-guided decoding specifically for personalization by maximizing each user’s implicit reward signal. We evaluate CoPe across five open-ended personalized text generation tasks. Our empirical results demonstrate that CoPe achieves strong performance, improving personalization by an average of 10.57% in ROUGE-L without relying on external reward models or additional training procedures.

Personalization in language models aims to tailor model behavior to individual users or user groups. Prompt-based methods incorporate user preferences into queries, while training-based methods encode them into model parameters. Model merging has also been explored for personalization under limited data. However, existing methods often fail to directly optimize task-specific utility and lack explicit mechanisms for privacy preservation. To address the limitations, we propose Privacy-Preserving Model Merging via Evolutionary Algorithms (PriME), a novel personalization approach that employs gradient-free methods to directly optimize utility while reducing privacy risks. By integrating privacy preservation into the optimization objective, PriME creates personalized modules that effectively capture target user preferences while minimizing privacy risks for data-sharing users. Experiments on the LaMP benchmark show that PriME consistently outperforms a range of baselines, achieving up to a 45% improvement in task performance. Further analysis demonstrates that PriME achieves a superior privacy-utility trade-off compared to a prior state-of-the-art, with enhanced robustness to membership inference attacks and greater utility in capturing user preferences.

Recent preference learning frameworks for large language models (LLMs) simplify human preferences with binary pairwise comparisons and scalar rewards. This simplification could make LLMs’ responses biased to mostly preferred features, and would be exacerbated during the iterations of online preference learning steps. To address these challenges, we propose a novel framework coined PFP (Preference Feature Preservation). The key idea of PFP is maintaining the distribution of human preference features and utilizing such rich signals throughout the online preference learning process. Specifically, PFP first extract preference features from offline pairwise human preference data and trains a feature classifier. Then, using trained classifier and the distribution preserving optimization, PFP maps appropriate preference features for a new input instruction during online learning. Lastly, PFP trains LLM using the existing preference learning method, by incorporating the preference feature into system prompts and enabling LLM to explicitly handle various human preferences. Our experiments demonstrate that PFP successfully mitigates the bias in preference features during online learning, and hence achieves superior performance compared to previous preference learning methods on standard benchmarks to evaluate LLM alignment.

As the diversity of users increases, the capability of providing personalized responses by large language models (LLMs) has become increasingly important. Existing approaches have only limited successes in LLM personalization, due to the absence of personalized learning or the reliance on shared personal data. This paper proposes a new approach for a few-shot personalization of LLMs with their mis-aligned responses (Fermi). Our key idea is to learn a set of personalized prompts for each user by progressively improving the prompts using LLMs, based on user profile (e.g., demographic information) and a few examples of previous opinions. During an iterative process of prompt improvement, we incorporate the contexts of mis-aligned responses by LLMs, which are especially crucial for the effective personalization of LLMs. In addition, we develop an effective inference method to further leverage the context of the test query and the personalized prompts. Our experimental results demonstrate that Fermi significantly improves performance across various benchmarks, compared to best-performing baselines.

An open challenge in recent machine learning is about how to improve the reasoning capability of large language models (LLMs) in a black-box setting, i.e., without access to detailed information such as output token probabilities. Existing approaches either rely on accessibility (which is often unrealistic) or involve significantly increased train- and inference-time costs. This paper addresses those limitations or shortcomings by proposing a novel approach, namely CoBB (Correct for improving QA reasoning of Black-Box LLMs). It uses a trained adaptation model to perform a seq2seq mapping from the often-imperfect reasonings of the original black-box LLM to the correct or improved reasonings. Specifically, the adaptation model is initialized with a relatively small open-source LLM and adapted over a collection of sub-sampled training pairs. To select the representative pairs of correct and incorrect reasonings, we formulated the dataset construction as an optimization problem that minimizes the statistical divergence between the sampled subset and the entire collection, and solved it via a genetic algorithm. We then train the adaptation model over the sampled pairs by contrasting the likelihoods of correct and incorrect reasonings. Our experimental results demonstrate that CoBB significantly improves reasoning accuracy across various QA benchmarks, compared to the best-performing adaptation baselines.

The success of NLP systems often relies on the availability of large, high-quality datasets. However, not all samples in these datasets are equally valuable for learning, as some may be redundant or noisy. Several methods for characterizing datasets based on model-driven meta-information (e.g., model’s confidence) have been developed, but the relationship and complementary effects of these methods have received less attention. In this paper, we introduce infoVerse, a universal framework for dataset characterization, which provides a new feature space that effectively captures multidimensional characteristics of datasets by incorporating various model-driven meta-information. infoVerse reveals distinctive regions of the dataset that are not apparent in the original semantic space, hence guiding users (or models) in identifying which samples to focus on for exploration, assessment, or annotation. Additionally, we propose a novel sampling method on infoVerse to select a set of data points that maximizes informativeness. In three real-world applications (data pruning, active learning, and data annotation), the samples chosen on infoVerse space consistently outperform strong baselines in all applications. Our code and demo are publicly available.

Fine-tuning pre-trained language models (LMs) has become the de facto standard in many NLP tasks. Nevertheless, fine-tuned LMs are still prone to robustness issues, such as adversarial robustness and model calibration. Several perspectives of robustness for LMs have been studied independently, but lacking a unified consideration in multiple perspectives. In this paper, we propose Robustifying LMs via Adversarial perturbation with Selective Training (RoAST), a simple yet effective fine-tuning technique to enhance the multi-perspective robustness of LMs in a unified way. RoAST effectively incorporates two important sources for the model robustness, robustness on the perturbed inputs and generalizable knowledge in pre-trained LMs. To be specific, RoAST introduces adversarial perturbation during fine-tuning while the model parameters are selectively updated upon their relative importance to minimize unnecessary deviation. Under a unified evaluation of fine-tuned LMs by incorporating four representative perspectives of model robustness, we demonstrate the effectiveness of RoAST compared to state-of-the-art fine-tuning methods on six different types of LMs, which indicates its usefulness in practice.