Publications by authors named "Ignacio Pickering"

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TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPs.
Ignacio Pickering, Jinze Xue, Kate Huddleston, Nicholas Terrel, Adrian E Roitberg

J Chem Inf Model· November 2025

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TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular Simulations.
Ignacio Pickering, Jonathan A Semelak, Jinze Xue, Adrian E Roitberg

J Phys Chem B· November 2025

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BitBIRCH-Lean: chemical space in the palm of your workstation.
Ignacio Pickering, Krisztina Zsigmond, Kenneth López Pérez, Miroslav Lžičař, Ramón Alain Miranda-Quintana

bioRxiv· October 2025

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Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics.
Jonathan A Semelak, Ignacio Pickering, Kate Huddleston, Justo Olmos, Juan Santiago Grassano

J Chem Theory Comput· May 2025

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LEGOLAS: A Machine Learning Method for Rapid and Accurate Predictions of Protein NMR Chemical Shifts.
Mikayla Y Darrows, Dimuthu Kodituwakku, Jinze Xue, Ignacio Pickering, Nicholas S Terrel

J Chem Theory Comput· April 2025

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Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach.
Juan S Grassano, Ignacio Pickering, Adrian E Roitberg, Mariano C González Lebrero, Dario A Estrin

J Chem Inf Model· May 2024

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Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?
Ignacio Pickering, Martin Paleico, Yamila A Perez Sirkin, Damian A Scherlis, Matías H Factorovich

J Phys Chem B· May 2018

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