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  1. Free, publicly-accessible full text available January 1, 2025
  2. Iron-associated reductants play a crucial role in providing electrons for various reductive transformations. However, developing reliable predictive tools for estimating abiotic reduction rate constants (logk) in such systems has been impeded by the intricate nature of these systems. Our recent study developed a machine learning (ML) model based on 60 organic compounds toward one soluble Fe(II)-reductant. In this study, we built a comprehensive kinetic dataset covering the reactivity of 117 organic and 10 inorganic compounds towards four major types of Fe(II)-associated reductants. Separate ML models were developed for organic and inorganic compounds, and the feature importance analysis demonstrated the significance of resonance structures, reducible functional groups, reductant descriptors, and pH in logk prediction. Mechanistic interpretation validated that the models accurately learned the impact of various factors such as aromatic substituents, complexation, bond dissociation energy, reduction potential, LUMO energy, and dominant reductant species. Finally, we found that 38% of the 850,000 compounds in the Distributed Structure-Searchable Toxicity (DSSTox) database contain at least one reducible functional group, and the logk of 285,184 compounds could be reasonably predicted using our model. Overall, the study is a significant step towards reliable predictive tools for anticipating abiotic reduction rate constants in iron-associated reductant systems.
    Free, publicly-accessible full text available May 17, 2024
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  7. Free, publicly-accessible full text available October 6, 2023
  8. We propose a neural inverse rendering pipeline called IRON that operates on photometric images and outputs high-quality 3D content in the format of triangle meshes and material textures readily deployable in existing graphics pipelines. Our method adopts neural representations for geometry as signed distance fields (SDFs) and materials during optimization to enjoy their flexibility and compactness, and features a hybrid optimization scheme for neural SDFs: first, optimize using a volumetric radiance field approach to recover correct topology, then optimize further using edgeaware physics-based surface rendering for geometry refinement and disentanglement of materials and lighting. In the second stage, we also draw inspiration from mesh-based differentiable rendering, and design a novel edge sampling algorithm for neural SDFs to further improve performance. We show that our IRON achieves significantly better inverse rendering quality compared to prior works.