https://aiscience.uk/tags/chemistry/ Recent content in Chemistry on AI Science Report Hugo en-us Sun, 19 Jul 2026 00:00:00 +0800 https://aiscience.uk/posts/phosphorus-ceria-formaldehyde-catalyst/ Sun, 19 Jul 2026 00:00:00 +0800 https://aiscience.uk/posts/phosphorus-ceria-formaldehyde-catalyst/ <p>Your new furniture probably made the air in your living room more toxic than a busy highway. That sharp, eye-watering smell from pressed-wood cabinets and laminate flooring is formaldehyde, a carcinogen the World Health Organization has flagged as a serious indoor air threat. Now, a team of French and Tunisian researchers thinks a cheap, abundant element could hold the key to scrubbing it out of the air at room temperature.</p> https://aiscience.uk/posts/ai-vs-human-chemist-llm-materials-synthesis/ Fri, 10 Jul 2026 00:00:00 +0800 https://aiscience.uk/posts/ai-vs-human-chemist-llm-materials-synthesis/ <p>Gregory Bassen had a simple question: could a large language model write a recipe for making a ceramic oxide that actually works in a real lab? Not in theory. Not in simulation. In a furnace, with real powders, producing a material you could hold in your hand.</p> 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> https://aiscience.uk/posts/ai-molecular-discovery-meta-learning/ Sun, 21 Jun 2026 00:00:00 +0800 https://aiscience.uk/posts/ai-molecular-discovery-meta-learning/ <p>Imagine being handed a box containing more objects than there are stars in the observable universe — and being told that somewhere inside it lies a material that could make batteries last ten times longer, or a molecule that kills antibiotic-resistant bacteria. You get to test a few hundred items before your budget runs out. Good luck.</p> <p>That, roughly speaking, is the problem facing chemists who search for new molecules. The space of synthesizable chemical compounds is estimated to exceed 10⁶⁰ candidates — a number so large it mocks the very idea of systematic search. For decades, discovering a useful new molecule has been a mixture of chemical intuition, educated guesswork, and sheer persistence. Now, a team from Los Alamos National Laboratory and Georgia Tech has built an AI system that learns how to search — and it&rsquo;s dramatically better than anything we&rsquo;ve had before.</p>