Ensemble reweighting using Cryo-EM particles

no code implementations • 10 Dec 2022 • Wai Shing Tang, David Silva-Sánchez, Julian Giraldo-Barreto, Bob Carpenter, Sonya Hanson, Alex H. Barnett, Erik H. Thiede, Pilar Cossio

Cryo-electron microscopy (cryo-EM) has recently become a premier method for obtaining high-resolution structures of biological macromolecules.

A Bayesian approach for extracting free energy profiles from cryo-electron microscopy experiments using a path collective variable

1 code implementation • 3 Feb 2021 • Julian Giraldo-Barreto, Sebastian Ortiz, Erik H. Thiede, Karen Palacio-Rodriguez, Bob Carpenter, Alex H. Barnett, Pilar Cossio

Cryo-electron microscopy (cryo-EM) extracts single-particle density projections of individual biomolecules.

3D Reconstruction Bayesian Inference

A community-powered search of machine learning strategy space to find NMR property prediction models

1 code implementation • 13 Aug 2020 • Lars A. Bratholm, Will Gerrard, Brandon Anderson, Shaojie Bai, Sunghwan Choi, Lam Dang, Pavel Hanchar, Addison Howard, Guillaume Huard, Sanghoon Kim, Zico Kolter, Risi Kondor, Mordechai Kornbluth, Youhan Lee, Youngsoo Lee, Jonathan P. Mailoa, Thanh Tu Nguyen, Milos Popovic, Goran Rakocevic, Walter Reade, Wonho Song, Luka Stojanovic, Erik H. Thiede, Nebojsa Tijanic, Andres Torrubia, Devin Willmott, Craig P. Butts, David R. Glowacki, Kaggle participants

The rise of machine learning (ML) has created an explosion in the potential strategies for using data to make scientific predictions.

BIG-bench Machine Learning NMR J-coupling +1