Toward Greater Autonomy in Materials Discovery Agents: Unifying Planning, Physics, and Scientists

We aim at designing language agents with greater autonomy for crystal materials discovery. While most of existing studies restrict the agents to perform specific tasks within predefined workflows, we aim to automate workflow planning given high-level goals and scientist intuition. To this end, we propose Materials Agent unifying Planning, Physics, and Scientists, known as MAPPS. MAPPS consists of a Workflow Planner, a Tool Code Generator, and a Scientific Mediator. The Workflow Planner uses large language models (LLMs) to generate structured and multi-step workflows. The Tool Code Generator synthesizes executable Python code for various tasks, including invoking a force field foundation model that encodes physics. The Scientific Mediator coordinates communications, facilitates scientist feedback, and ensures robustness through error reflection and recovery. By unifying planning, physics, and scientists, MAPPS enables flexible and reliable materials discovery with greater autonomy, achieving a five-fold improvement in stability, uniqueness, and novelty rates compared with prior generative models when evaluated on the MP-20 data. We provide extensive experiments across diverse tasks to show that MAPPS is a promising framework for autonomous materials discovery.

Predicting Diabetic Macular Edema Treatment Responses Using OCT: Dataset and Methods of APTOS Competition

Diabetic macular edema (DME) significantly contributes to visual impairment in diabetic patients. Treatment responses to intravitreal therapies vary, highlighting the need for patient stratification to predict therapeutic benefits and enable personalized strategies. To our knowledge, this study is the first to explore pre-treatment stratification for predicting DME treatment responses. To advance this research, we organized the 2nd Asia-Pacific Tele-Ophthalmology Society (APTOS) Big Data Competition in 2021. The competition focused on improving predictive accuracy for anti-VEGF therapy responses using ophthalmic OCT images. We provided a dataset containing tens of thousands of OCT images from 2,000 patients with labels across four sub-tasks. This paper details the competition's structure, dataset, leading methods, and evaluation metrics. The competition attracted strong scientific community participation, with 170 teams initially registering and 41 reaching the final round. The top-performing team achieved an AUC of 80.06%, highlighting the potential of AI in personalized DME treatment and clinical decision-making.