https://aiscience.uk/tags/neural-network-potentials/ Recent content in Neural Network Potentials on AI Science Report Hugo en-us Mon, 06 Jul 2026 00:00:00 +0800 https://aiscience.uk/posts/enerzyme-ai-enzyme-catalysis-neural-network-potentials/ Mon, 06 Jul 2026 00:00:00 +0800 https://aiscience.uk/posts/enerzyme-ai-enzyme-catalysis-neural-network-potentials/ <h1 id="enerzyme-the-ai-that-can-watch-enzymes-work">Enerzyme: The AI That Can Watch Enzymes Work</h1> <p>Inside every living cell, enzymes are running the chemistry of life, snipping, splicing, and assembling molecules with a precision that industrial chemists can only dream of. A single enzyme can catalyze a million reactions per second. The problem? Understanding <em>how</em> they do it has been painfully slow. Even with GPU-accelerated quantum chemistry, simulating a single step in an enzymatic reaction on a cluster of 300 atoms can take hours. Mapping a full reaction pathway takes days.</p> <p>Now researchers at MIT have built something that changes the math entirely.</p> <p>Heather Kulik&rsquo;s group released <strong>Enerzyme</strong>, an open-source framework that trains neural networks to simulate enzyme catalysis with near-quantum-chemical accuracy, but at a fraction of the cost. The key breakthrough isn&rsquo;t a better algorithm. It&rsquo;s that Enerzyme handles everything that makes enzymes uniquely hard to model: their size, their solvent environment, and the complex charge transfers that drive their chemistry.</p>