Towards Agentic Intelligence for Materials Science

The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan, act, and learn across the full discovery loop. This survey advances a unique pipeline-centric view that spans from corpus curation and pretraining, through domain adaptation and instruction tuning, to goal-conditioned agents interfacing with simulation and experimental platforms. Unlike prior reviews, we treat the entire process as an end-to-end system to be optimized for tangible discovery outcomes rather than proxy benchmarks. This perspective allows us to trace how upstream design choices-such as data curation and training objectives-can be aligned with downstream experimental success through effective credit assignment. To bridge communities and establish a shared frame of reference, we first present an integrated lens that aligns terminology, evaluation, and workflow stages across AI and materials science. We then analyze the field through two focused lenses: From the AI perspective, the survey details LLM strengths in pattern recognition, predictive analytics, and natural language processing for literature mining, materials characterization, and property prediction; from the materials science perspective, it highlights applications in materials design, process optimization, and the acceleration of computational workflows via integration with external tools (e.g., DFT, robotic labs). Finally, we contrast passive, reactive approaches with agentic design, cataloging current contributions while motivating systems that pursue long-horizon goals with autonomy, memory, and tool use. This survey charts a practical roadmap towards autonomous, safety-aware LLM agents aimed at discovering novel and useful materials.

Open-world Multi-label Text Classification with Extremely Weak Supervision

We study open-world multi-label text classification under extremely weak supervision (XWS), where the user only provides a brief description for classification objectives without any labels or ground-truth label space. Similar single-label XWS settings have been explored recently, however, these methods cannot be easily adapted for multi-label. We observe that (1) most documents have a dominant class covering the majority of content and (2) long-tail labels would appear in some documents as a dominant class. Therefore, we first utilize the user description to prompt a large language model (LLM) for dominant keyphrases of a subset of raw documents, and then construct a (initial) label space via clustering. We further apply a zero-shot multi-label classifier to locate the documents with small top predicted scores, so we can revisit their dominant keyphrases for more long-tail labels. We iterate this process to discover a comprehensive label space and construct a multi-label classifier as a novel method, X-MLClass. X-MLClass exhibits a remarkable increase in ground-truth label space coverage on various datasets, for example, a 40% improvement on the AAPD dataset over topic modeling and keyword extraction methods. Moreover, X-MLClass achieves the best end-to-end multi-label classification accuracy.