This work proposes Visual Latent Structural Reasoning (VLSR), an end-to-end framework that jointly learns localization and reasoning from molecular images, and central to the approach is a localize-then-reason strategy.
Abstract
Local chemical perception and property reasoning are both essential for understanding how molecular structure determines properties. Current LLM-based chemical reasoning methods either receive SMILES/molecular images together with descriptions of local motifs, or reason directly from molecular images. Neither approach enables the model to focus on chemically meaningful regions before reasoning. To address this gap, we propose Visual Latent Structural Reasoning (VLSR), an end-to-end framework that jointly learns localization and reasoning from molecular images. Central to our approach is a localize-then-reason strategy. VLSR first learns to locate chemically meaningful regions in a molecular image. It then reasons about their property effects in a compact latent workspace before producing the final answer. Under the same inference setup, this design achieves 9.6X higher throughput than a comparable textual-reasoning baseline.
SciReasoner is introduced, a multimodal scientific foundation model for native structural reasoning across proteins, small molecules and inorganic crystals that connects accurate prediction with interpretable scientific inference.
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RelAgent decomposes the task into three interpretable stages: entity extraction, substructure localization, and ontology-guided relationship reasoning, and then uses verifier agents to rank structurally plausible candidates to support fine-grained reasoning over molecular substructure.
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MolGlass is proposed, a data-centric paradigm for visual molecular understanding in vision-language models (VLMs) that injects chemical priors directly into the visual input through chemical-aware visual augmentations, without modifying model architectures or training molecule-specific encoders.
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Reliable structure-property modeling is crucial for accelerating materials discovery, where crystal graphs and structure-derived crystallographic descriptions provide complementary geometric and semantic information. Existing multimodal materials models primarily incorporate textual information through post-encoding fu...
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ProVisE (Protocolized Visual Evaluation), a benchmark-agnostic framework that elicits protocol-constrained visual answers from image-generation models and parses them into structured predictions compatible with original metrics, is proposed and revealed, revealing complementary strengths of pixel-space expression and t...
Xu Wang, Kaixiang Yao, Miao Pan et al.· arXiv.org· 1 citation
PINS (Physics-Informed NMR Structure elucidation model), a generative framework that explicitly bridges the gap between spectral data and molecular topology by enforcing multiphysical priors, provides a trustworthy, automated strategy for decoding novel chemical structures in data-scarce regimes.
