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.

Generating emotionally appropriate responses in conversations with large language models presents a significant challenge due to the complexities of human emotions and cognitive processes, which remain largely underexplored in their critical role in social interactions. In this study, we introduce a two-stage automatic data generation framework to create CAPE, a Chinese dataset named Cognitive Appraisal theory-based Emotional corpus. This corpus facilitates the generation of dialogues with contextually appropriate emotional responses by accounting for diverse personal and situational factors. We propose two tasks utilizing this dataset: emotion prediction and next utterance prediction. Both automated and human evaluations demonstrate that agents trained on our dataset can deliver responses that are more aligned with human emotional expressions. Our study shows the potential for advancing emotional expression in conversational agents, paving the way for more nuanced and meaningful human-computer interactions.

With the extensive deployment of Large Language Models (LLMs), ensuring their safety has become increasingly critical. However, existing defense methods often struggle with two key issues: (i) inadequate defense capabilities, particularly in domain-specific scenarios like chemistry, where a lack of specialized knowledge can lead to the generation of harmful responses to malicious queries. (ii) over-defensiveness, which compromises the general utility and responsiveness of LLMs. To mitigate these issues, we introduce a multi-agents-based defense framework, Guide for Defense (G4D), which leverages accurate external information to provide an unbiased summary of user intentions and analytically grounded safety response guidance. Extensive experiments on popular jailbreak attacks and benign datasets show that our G4D can enhance LLM’s robustness against jailbreak attacks on general and domain-specific scenarios without compromising the model’s general functionality.

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.

Multimodal Large Language Models (MLLMs) have seen growing adoption across various scientific disciplines. These advancements encourage the investigation of molecule-text modeling within synthetic chemistry, a field dedicated to designing and conducting chemical reactions to synthesize new compounds with desired properties and applications. Current approaches, however, often neglect the critical role of multi-molecule graph interaction in understanding chemical reactions, leading to suboptimal performance in synthetic chemistry tasks. This study introduces PRESTO (Progressive Pretraining Enhances Synthetic Chemistry Outcomes), a new framework that bridges the molecule-text modality gap by integrating a comprehensive benchmark of pretraining strategies and dataset configurations. It progressively improves multimodal LLMs through cross-modal alignment and multi-graph understanding. Our extensive experiments demonstrate that PRESTO offers competitive results in downstream synthetic chemistry tasks. The code can be found at https://github.com/IDEA-XL/PRESTO.