Adapting Large Language Models (LLMs) to specialized domains requires high-quality instruction tuning datasets, which are expensive to create through human annotation. Existing data synthesis methods focus on general-purpose tasks and fail to capture domain-specific terminology and reasoning patterns. To address this, we introduce DS²-Instruct, a zero-shot framework that generates domain-specific instruction datasets without human supervision. Our approach first generates task-informed keywords to ensure comprehensive domain coverage. It then creates diverse instructions by pairing these keywords with different cognitive levels from Bloom’s Taxonomy. Finally, it uses self-consistency validation to ensure data quality. We apply this framework to generate datasets across seven challenging domains, such as mathematics, finance, and logical reasoning. Comprehensive evaluation demonstrates that models fine-tuned on our generated data achieve substantial improvements over existing data generation methods.

Automated feature engineering (AutoFE) liberates data scientists from the burden of manual feature construction. The semantic information of datasets contains rich context information for feature engineering but has been underutilized in many existing AutoFE works. We present PromptFE, a novel AutoFE framework that leverages large language models (LLMs) to automatically construct features in a compact string format and generate semantic explanations based on dataset descriptions. By learning the performance of constructed features in context, the LLM iteratively improves feature construction. We demonstrate through experiments on real-world datasets the superior performance of PromptFE over state-of-the-art AutoFE methods. We verify the impact of dataset semantic information and provide comprehensive study on the LLM-based feature construction process.

Estimating task progress requires long-horizon and dynamic reasoning, going beyond static visual perception. Although Vision-Language Models (VLMs) excel at describing what is visible in a single observation, it remains unclear whether they can infer how far a task has progressed from partial information. To study this question, we introduce Progress-Bench, a benchmark with over 3K instances for evaluating progress reasoning from a single observation. We further examine a human-inspired two-stage paradigm that combines episodic retrieval with mental simulation. We instantiate this paradigm through both training-free prompting and a training-based approach using the automatically curated ProgressLM-45K dataset. Experiments on 14 VLMs show that most models struggle with reliable progress estimation, and that training-free reasoning provides only limited and model-dependent benefits. In contrast, the training-based ProgressLM-3B achieves consistent improvements in accuracy, robustness to viewpoint variation, and handling of unanswerable cases, despite its small scale. Additional analyses reveal common failure patterns in existing VLMs and clarify when and why progress reasoning succeeds or fails.

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language and symbolic notations, with emerging extensions to incorporate multi-modal inputs. To advance this emerging field, this survey provides an up-to-date and forward-looking review of the emerging use of LLMs for two central tasks: molecule generation and molecule optimization. We organize our survey around four fundamental challenges that have emerged as critical evaluation dimensions in recent studies: ensuring validity, enhancing synthesizability, achieving precise property control, and maximizing diversity. Based on this, we systematically analyze how current LLM learning paradigms are applied to tackle each challenge, revealing the distinct capabilities and inherent limitations of each approach. In addition, we include the commonly used datasets and evaluation protocols aligned with these challenges. We conclude by discussing future directions, positioning this survey as a resource for researchers working at the intersection of LLMs and molecular science. A continuously updated reading list is available at https://github.com/REAL-Lab-NU/Awesome-LLM-Centric-Molecular-Discovery.

In drug discovery, molecular optimization aims to iteratively refine a lead compound to improve molecular properties while preserving structural similarity to the original molecule. However, each oracle evaluation is expensive, making sample efficiency a key challenge for existing methods under a limited oracle budget. Trial-and-error approaches require many oracle calls, while methods that leverage external knowledge tend to reuse familiar templates and struggle on challenging objectives. A key missing piece is long-term memory that can ground decisions and provide reusable insights for future optimizations. To address this, we present MolMem (Molecular optimization with Memory), a multi-turn agentic reinforcement learning (RL) framework with a dual-memory system. Specifically, MolMem uses Static Exemplar Memory to retrieve relevant exemplars for cold-start grounding, and Evolving Skill Memory to distill successful trajectories into reusable strategies. Built on this memory-augmented formulation, we train the policy with dense step-wise rewards, turning costly rollouts into long-term knowledge that improves future optimization. Extensive experiments show that MolMem achieves 90% success on single-property tasks (1.5× over the best baseline) and 52% on multi-property tasks using only 500 oracle calls. Our code is available at https://github.com/REAL-Lab-NU/MolMem.

Textual Attributed Graphs (TAGs) are crucial for modeling complex real-world systems, yet leveraging large language models (LLMs) for TAGs presents unique challenges due to the gap between sequential text processing and graph-structured data. We introduce AskGNN, a novel approach that bridges this gap by leveraging In-Context Learning (ICL) to integrate graph data and task-specific information into LLMs. AskGNN employs a Graph Neural Network (GNN)-powered structure-enhanced retriever to select labeled nodes across graphs, incorporating complex graph structures and their supervision signals. Our learning-to-retrieve algorithm optimizes the retriever to select example nodes that maximize LLM performance on graph. Experiments across three tasks and seven LLMs demonstrate AskGNN’s superior effectiveness in graph task performance, opening new avenues for applying LLMs to graph-structured data without extensive fine-tuning.