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Investigating the Behavior of Diffusion Models for Accelerating Electronic Structure Calculations
We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calculations.
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design
Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry.
Structured information extraction from complex scientific text with fine-tuned large language models
Here, we present a simple sequence-to-sequence approach to joint named entity recognition and relation extraction for complex hierarchical information in scientific text.
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