RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning

Multi-step retrosynthesis planning seeks to decompose a target molecule into commercially available building blocks through a sequence of feasible reactions. The vast combinatorial search space makes this task challenging even for expert chemists. Traditional methods combine tree search with offline-trained value networks that score candidates in isolation, without reasoning about complete multi-step routes. Recent work leverages Large Language Models (LLMs) for this task, but relies on simple interfaces that limit exploration of the full search space. We introduce RetroAgent, an LLM agent that bridges symbolic search and neural reasoning through a harness with structured memory. Through memory and chemistry tools, the agent observes the full search state, including explored routes, available alternatives, and properties of intermediates, enabling informed decisions grounded in both global progress and domain knowledge. Experiments on in-distribution and out-of-distribution benchmarks demonstrate that RetroAgent delivers strong performance and generalization.

Large Language Models Are Innate Crystal Structure Generators

Crystal structure generation is fundamental to materials discovery, enabling the prediction of novel materials with desired properties. While existing approaches leverage Large Language Models (LLMs) through extensive fine-tuning on materials databases, we show that pre-trained LLMs can inherently generate stable crystal structures without additional training. Our novel framework MatLLMSearch integrates pre-trained LLMs with evolutionary search algorithms, achieving a 78.38% metastable rate validated by machine learning interatomic potentials and 31.7% DFT-verified stability via quantum mechanical calculations, outperforming specialized models such as CrystalTextLLM. Beyond crystal structure generation, we further demonstrate that our framework can be readily adapted to diverse materials design tasks, including crystal structure prediction and multi-objective optimization of properties such as deformation energy and bulk modulus, all without fine-tuning. These results establish pre-trained LLMs as versatile and effective tools for materials discovery, opening up new venues for crystal structure generation with reduced computational overhead and broader accessibility.

MetaScientist: A Human-AI Synergistic Framework for Automated Mechanical Metamaterial Design

The discovery of novel mechanical metamaterials, whose properties are dominated by their engineered structures rather than chemical composition, is a knowledge-intensive and resource-demanding process. To accelerate the design of novel metamaterials, we present MetaScientist, a human-in-the-loop system that integrates advanced AI capabilities with expert oversight with two primary phases: (1) hypothesis generation, where the system performs complex reasoning to generate novel and scientifically sound hypotheses, supported with domain-specific foundation models and inductive biases retrieved from existing literature; (2) 3D structure synthesis, where a 3D structure is synthesized with a novel 3D diffusion model based on the textual hypothesis and refined it with a LLM-based refinement model to achieve better structure properties. At each phase, domain experts iteratively validate the system outputs, and provide feedback and supplementary materials to ensure the alignment of the outputs with scientific principles and human preferences. Through extensive evaluation from human scientists, MetaScientist is able to deliver novel and valid mechanical metamaterial designs that have the potential to be highly impactful in the metamaterial field.

Open-Set Knowledge-Based Visual Question Answering with Inference Paths

Given an image and an associated textual question, the purpose of Knowledge-Based Visual Question Answering (KB-VQA) is to provide a correct answer to the question with the aid of external knowledge bases. Prior KB-VQA models are usually formulated as a retriever-classifier framework, where a pre-trained retriever extracts textual or visual information from knowledge graphs and then makes a prediction among the candidates. Despite promising progress, there are two drawbacks with existing models. Firstly, modeling question-answering as multi-class classification limits the answer space to a preset corpus and lacks the ability of flexible reasoning. Secondly, the classifier merely consider "what is the answer" without "how to get the answer", which cannot ground the answer to explicit reasoning paths. In this paper, we confront the challenge of \emph{explainable open-set} KB-VQA, where the system is required to answer questions with entities at wild and retain an explainable reasoning path. To resolve the aforementioned issues, we propose a new retriever-ranker paradigm of KB-VQA, Graph pATH rankER (GATHER for brevity). Specifically, it contains graph constructing, pruning, and path-level ranking, which not only retrieves accurate answers but also provides inference paths that explain the reasoning process. To comprehensively evaluate our model, we reformulate the benchmark dataset OK-VQA with manually corrected entity-level annotations and release it as ConceptVQA. Extensive experiments on real-world questions demonstrate that our framework is not only able to perform open-set question answering across the whole knowledge base but provide explicit reasoning path.