Adrian Roitberg

41PUBLICATIONS
115CO-AUTHORS
Evolutionary computationAutomated software engineeringFormal methods for softwareChemical thermodynamics and energeticsNeural networks
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Journal

Publications (41)

|Nov 10, 2025
TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular Simulations.

Ignacio Pickering, Jonathan A Semelak, Jinze Xue

|Oct 17, 2025
TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPs.

Ignacio Pickering, Jinze Xue, Kate Huddleston

|Jul 29, 2025
Recent Developments in Amber Biomolecular Simulations.

David A Case, David S Cerutti, Vinícius Wilian D Cruzeiro

|Jun 16, 2025
Adding the AMBER 14SB Force Field to the Stochastic Titration CpHMD Method.

João G N Sequeira, Adrian E Roitberg, Miguel Machuqueiro

|Apr 24, 2025
ANI-1xBB: An ANI-Based Reactive Potential for Small Organic Molecules.

Shuhao Zhang, Roman Zubatyuk, Yinuo Yang

|Apr 11, 2025
LEGOLAS: A Machine Learning Method for Rapid and Accurate Predictions of Protein NMR Chemical Shifts.

Mikayla Y Darrows, Dimuthu Kodituwakku, Jinze Xue

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Frequent Collaborators

8 joint publications

Sergei Tretiak

7 joint publications

Olexandr Isayev

5 joint publications

Andrew E Sifain

5 joint publications

Vinícius Wilian D Cruzeiro