Computational Chemistry

Light Harvesting Engineering of COFs for Photocatalysis: How Researchers Are Teaching Frameworks to Drink Sunlight.

Light Harvesting Engineering of COFs for Photocatalysis: How Researchers Are Teaching Frameworks to Drink Sunlight

Leave a Comment / Machine Learning /

A team from Qilu University of Technology has mapped the entire field of COF light-harvesting strategies — from the physics of photon absorption to the record-breaking 998 nm absorption edge — and what it will take to push artificial photosynthesis…

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Molecular dynamics simulation speed comparison using traditional vs. new knowledge distillation framework.

Knowledge Distillation: Why an Untuned Teacher Model Trains Better MD Potentials

1 Comment / Machine Learning, Knowledge Distillation /

Neural network potentials, NNPs for short, have become the go to tool for simulating how atoms move and interact without running full quantum mechanical calculations for every timestep. They learn the potential energy surface, essentially a map of how much…

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