The rapid evolution of artificial intelligence in drug discovery encounters challenges with generalization and extensive training, yet Large Language Models (LLMs) offer promise in reshaping interactions with complex molecular data. Our novel contribution, InstructMol, a multi-modal LLM, effectively aligns molecular structures with natural language via an instruction-tuning approach, utilizing a two-stage training strategy that adeptly combines limited domain-specific data with molecular and textual information. InstructMol showcases substantial performance improvements in drug discovery-related molecular tasks, surpassing leading LLMs and significantly reducing the gap with specialists, thereby establishing a robust foundation for a versatile and dependable drug discovery assistant.

The alignment of Large Language Models (LLMs) is crucial for ensuring their safety and reliability in practical applications. Direct Preference Optimization (DPO) has emerged as an efficient method that directly optimizes models using preference pairs, significantly reducing resource demands. However, the effectiveness of DPO heavily depends on the data quality, which is frequently compromised by noise. In this work, we propose 𝛾-PO, a dynamic target margin preference optimization algorithm that adjust reward margins at the pairwise level. By introducing instance-specific margin calibration, 𝛾-PO strategically prioritizes high-confidence pairs (those demonstrating higher reward margins) while suppressing potential noise from ambiguous pairs. Moreover, 𝛾-PO is a plug-and-play method, compatible with variants of DPO that rely on reward margin between preference pairs. Across benchmarks such as AlpacaEval2 and Arena-Hard, 𝛾-PO achieves an average 4.4% improvement over other baselines, setting new benchmarks for state-of-the-art performance. Additionally, 𝛾-PO requires minimal code changes and has a negligible impact on training efficiency, making it a robust solution for enhancing LLMs alignment. Our codes are available at https://github.com/sunjie279/gammaPO.

Auctions are a vital economic mechanism used to determine the market value of goods or services through competitive bidding within a specific framework. However, much of the current research primarily focuses on the bidding algorithms used within auction mechanisms. This often neglects the potential benefits of incorporating individual users’ unique preferences into the valuation process. Our theoretical and empirical analysis demonstrates that valuation errors can significantly impact the overall utility. To bridge this gap, we propose a personalized valuation framework, namely Large Language Models-powered Personalized Valuation (LaMP-Val), which integrates Large Language Models to incorporate personalized semantic preference into users valuation process. LaMP-Val integrating three components: data, learning, and evaluation. The data component tackles the challenge of building a novel dataset specifically for LLMs fine-tuning in personalized valuation modeling. The learning component introduces a diversity template to enhance LLMs’ capacity for modeling fine-grained personal valuation patterns. The evaluation component establishes a closed-loop system where LLM-generated valuations interact with bidding strategies and auction. It proposes two novel metrics to quantify valuation precision and bidding intention accuracy in personalized scenarios. Extensive experiments show that LaMP-Val more accurately captures personalized values and achieves greater profits than baseline approaches.

In text documents such as news articles, the content and key events usually revolve around a subset of all the entities mentioned in a document. These entities, often deemed as salient entities, provide useful cues of the aboutness of a document to a reader. Identifying the salience of entities was found helpful in several downstream applications such as search, ranking, and entity-centric summarization, among others. Prior work on salient entity detection mainly focused on machine learning models that require heavy feature engineering. We show that fine-tuning medium-sized language models with a cross-encoder style architecture yields substantial performance gains over feature engineering approaches. To this end, we conduct a comprehensive benchmarking of four publicly available datasets using models representative of the medium-sized pre-trained language model family. Additionally, we show that zero-shot prompting of instruction-tuned language models yields inferior results, indicating the task’s uniqueness and complexity.

Large language models are playing an increasingly significant role in molecular research, yet existing models often generate erroneous information. Traditional evaluations fail to assess a model’s factual correctness. To rectify this absence, we present MoleculeQA, a novel question answering (QA) dataset which possesses 62K QA pairs over 23K molecules. Each QA pair, composed of a manual question, a positive option and three negative options, has consistent semantics with a molecular description from authoritative corpus. MoleculeQA is not only the first benchmark to evaluate molecular factual correctness but also the largest molecular QA dataset. A comprehensive evaluation on MoleculeQA for existing molecular LLMs exposes their deficiencies in specific aspects and pinpoints crucial factors for molecular modeling. Furthermore, we employ MoleculeQA in reinforcement learning to mitigate model hallucinations, thereby enhancing the factual correctness of generated information.

Fact knowledge memorization is crucial for Large Language Models (LLM) to generate factual and reliable responses. However, the behaviors of LLM fact memorization remain under-explored. In this paper, we analyze the scaling laws for LLM’s fact knowledge and LLMs’ behaviors of memorizing different types of facts. We find that LLMs’ fact knowledge capacity has a linear and negative exponential law relationship with model size and training epochs, respectively. Estimated by the built scaling law, memorizing the whole Wikidata’s facts requires training an LLM with 1000B non-embed parameters for 100 epochs, suggesting that using LLMs to memorize all public facts is almost implausible for a general pre-training setting. Meanwhile, we find that LLMs can generalize on unseen fact knowledge and its scaling law is similar to general pre-training. Additionally, we analyze the compatibility and preference of LLMs’ fact memorization. For compatibility, we find LLMs struggle with memorizing redundant facts in a unified way. Only when correlated facts have the same direction and structure, the LLM can compatibly memorize them. This shows the inefficiency of LLM memorization for redundant facts. For preference, the LLM pays more attention to memorizing more frequent and difficult facts, and the subsequent facts can overwrite prior facts’ memorization, which significantly hinders low-frequency facts memorization. Our findings reveal the capacity and characteristics of LLMs’ fact knowledge learning, which provide directions for LLMs’ fact knowledge augmentation.