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News
New Generative Models Predict Transition States in Unseen Chemical
1+ mon, 3+ hour ago (78+ words) Chemical reactions are decided at a fleeting point that molecules occupy only for an instant: the transition state. It is the high-energy configuration through which reactants must pass before becoming products, and its structure helps determine not only how fast…...
From Molecular Lego to High-Quality Data
1+ mon, 1+ day ago (30+ words) Insilico Medicine Introducing sorbaMOF DB: High-Quality Data for Direct Air Capture (DAC) A Transferable Foundation for Next-Generation MaterialsBuilding on a Strategic AI–Energy Collaboration...
Computational chemistry’s rocky revolution
1+ mon, 5+ day ago (151+ words) Density functional theory (DFT), which provides a simplified quantum mechanical approach to studying electronic structure for atoms, molecules and materials, is the cornerstone of modern computational chemistry. Yet despite its ubiquity in chemistry today, DFT faced a rocky road to…...
Why a human expert must be in the loop for AI to boost chemistry
1+ mon, 1+ week ago (205+ words) Hiding a machine’s reasoning inside a closed box won’t help our science move forward by Scott Reed, special to C&EN Essays from our readers on issues that impact the scientific community The AI Chemist is a column covering what…...
Discourse: How to get a molecule to obey you
1+ mon, 1+ week ago (1783+ words) The Ri is closed for two weeks in the daytime from Monday 27 July to Sunday 9 August (inclusive) for refurbishment works. Our planned ticketed events will run as usual. Dame Ijeoma Uchegbu brings together the everyday chemistry in our lives with…...
Schrödinger Introduces Bunsen, an AI Co-Scientist for Molecular Discovery
1+ mon, 2+ week ago (90+ words) Collaboration with NVIDIA and Google Cloud Provide Additional Tools and Compute Access Bunsen supports scientists throughout the discovery workflow by helping them: Plan - Develops a computational strategy designed to answer the scientific question before calculations begin. Bunsen is named in…...
From Molecules to Meaning
1+ mon, 2+ week ago (843+ words) Molecules — Where It All Begins Molecules are not going away. The energy transition does not eliminate them — it makes us choosier about which ones we burn and which ones we put to better use. Minerals — The Foundation We Build On…...
ChemGraph: U.S. Argonne National Laboratory’s 13-Benchmark Framework to Evaluate Agent Value in Computational Chemistry
1+ mon, 2+ week ago (491+ words) A research team from the U.S. Argonne National Laboratory has proposed an LLM-driven agent system called ChemGraph, designed to execute molecular simulation workflows in the field of computational chemistry. Against this background, the research team from the U.S. Argonne National Laboratory proposed…...
Artificial intelligence deciphered the unusual properties of water
1+ mon, 3+ week ago (1000+ words) Water is the most common liquid on the Earth's surface, and it differs significantly in that it expands when it freezes. Water's anomalies are related to how its microscopic structure changes depending on temperature and pressure. However, there is no…...
Researchers gather at Cornell Tech to explore AI for molecular science
1+ mon, 3+ week ago (418+ words) Cornell Chronicle Participants at the CECAM Workshop on Physics-Aware Machine Learning for Molecules and Materials, held June 1–3 at Cornell Tech in New York City. News directly from Cornell's colleges and centers As artificial intelligence becomes an increasingly powerful tool for…...