OpenQlaw: An Agentic AI Assistant for Analysis of 2D Quantum Materials

Characterizing two-dimensional (2D) quantum materials by optical microscopy requires localizing exfoliated flakes and determining their layer thickness from subtle optical contrast and interference color to select suitable flakes for device fabrication. However, models face synthetic-to-real domain shifts and variation across materials, substrates, laboratories, and imaging conditions. We present QuPAINT, a physics-aware multimodal framework for transferable quantum flake characterization. The Synthetic Materials Framework (Synthia) generates diverse synthetic microscopy images while preserving layer-dependent optical behavior. Using these images, we construct QMat-Instruct, a multimodal instruction dataset with image-specific reasoning traces generated from verified annotations and constrained to observable optical cues. QuPAINT integrates these signals through Physics-Informed Attention (PIA), which injects substrate-relative optical priors into the visual representation to support grounded multimodal reasoning. For evaluation, we introduce QF-Bench, to our knowledge, the largest real-world benchmark for this problem, spanning diverse microscopy and substrate conditions. Using its verified annotations, we study counting, visual grounding, reasoning quality, confidence calibration, and transfer to an unseen material. QuPAINT-8B substantially outperforms prior methods and establishes state-of-the-art performance for both general and monolayer flake detection. Additional experiments show that image-grounded supervision improves strict spatial grounding and confidence calibration while preserving robust general flake detection on the unseen material.

Characterizing two-dimensional quantum materials from optical microscopy images is challenging due to the subtle layer-dependent contrast, limited labeled data, and significant variation across laboratories and imaging setups. Existing vision models struggle in this domain since they lack physical priors and cannot generalize to new materials or hardware conditions. This work presents a new physics-aware multimodal framework that addresses these limitations from both the data and model perspectives. We first present Synthia, a physics-based synthetic data generator that simulates realistic optical responses of quantum material flakes under thin-film interference. Synthia produces diverse and high-quality samples, helping reduce the dependence on expert manual annotation. We introduce QMat-Instruct, the first large-scale instruction dataset for quantum materials, comprising multimodal, physics-informed question-answer pairs designed to teach Multimodal Large Language Models (MLLMs) to understand the appearance and thickness of flakes. Then, we propose Physics-Aware Instruction Tuning (QuPAINT), a multimodal architecture that incorporates a Physics-Informed Attention module to fuse visual embeddings with optical priors, enabling more robust and discriminative flake representations. Finally, we establish QF-Bench, a comprehensive benchmark spanning multiple materials, substrates, and imaging settings, offering standardized protocols for fair and reproducible evaluation.

While large language models (LLMs) have transformed AI agents into proficient executors of computational materials science, performing a hundred simulations does not make a researcher. What distinguishes research from routine execution is the progressive accumulation of knowledge - learning which approaches fail, recognizing patterns across systems, and applying understanding to new problems. However, the prevailing paradigm in AI-driven computational science treats each execution in isolation, largely discarding hard-won insights between runs. Here we present QMatSuite, an open-source platform closing this gap. Agents record findings with full provenance, retrieve knowledge before new calculations, and in dedicated reflection sessions correct erroneous findings and synthesize observations into cross-compound patterns. In benchmarks on a six-step quantum-mechanical simulation workflow, accumulated knowledge reduces reasoning overhead by 67% and improves accuracy from 47% to 3% deviation from literature - and when transferred to an unfamiliar material, achieves 1% deviation with zero pipeline failures.