Vision encoders on single 2D molecular images with a chemistry-informed curriculum achieve top or near-top results on 10 property prediction tasks at 80x lower FLOPs than multi-modal competitors.
Journal of Chemical Information and Modeling 59(8), 3370–3388 (2019) 2, 3, 18
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MolSight: Molecular Property Prediction with Images
Vision encoders on single 2D molecular images with a chemistry-informed curriculum achieve top or near-top results on 10 property prediction tasks at 80x lower FLOPs than multi-modal competitors.