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Friday, February 28, 2025

GOAT: A Global Optimization Algorithm for Molecules and Atomic Clusters

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Bernardo de Souza (2025) Highlighted by Jan Jensen If you want to predict accurate reaction energies and barrier heights of typical organic ...
Wednesday, January 29, 2025

Applying statistical modeling strategies to sparse datasets in synthetic chemistry

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Brittany C. Haas, Dipannita Kalyani, Matthew S. Sigman (2025) Highlighted by Jan Jensen A few weeks ago I listened to an online talk by Matt...
Sunday, December 29, 2024

dxtb —An efficient and fully differentiable framework for extended tight-binding

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Marvin Friede, Christian Hölzer, Sebastian Ehlert, and Stefan Grimme (2024) Highlighted by Jan Jensen When I first saw this paper on SoMe I ...
Wednesday, November 27, 2024

The vDZP Basis Set Is Effective For Many Density Functionals

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Corin C. Wagen and Jonathon E. Vandezande (2024) Highlighted by Jan Jensen While this is an interesting paper, a cursory reading (like the o...
Thursday, October 31, 2024

Lifelong Machine Learning Potentials

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Marco Eckhoff and Markus Reiher (2023) Highlighted by Jan Jensen While machine learning potentials (MLPs) can give you DFT accuracy at FF co...
Sunday, September 29, 2024

Toy Models of Superposition

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Nelson Elhage, Tristan Hume, Catherine Olsson, Nicholas Schiefer, Tom Henighan, Shauna Kravec, Zac Hatfield-Dodds, Robert Lasenby, Dawn Drai...
Wednesday, August 28, 2024

Variational Pair-Density Functional Theory: Dealing with Strong Correlation at the Protein Scale

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Mikael Scott, Gabriel L. S. Rodrigues, Xin Li, and Mickael G. Delcey (2024) Highlighted by Jan Jensen As I've said before , one of the b...