Ignacio Pickering - Publications, H-index & Citations

Ignacio Pickering

University of Florida

5H指数

25论文数

124被引数

收录论文 5

发表时间

TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular Simulations TorchANI-Amber：连接神经网络势能和经典生物分子模拟

The Journal of Physical Chemistry B

IF2.9

2025-11-10

PREAI

Ignacio Pickering; Jonathan A. Semelak; Jinze Xue; Adrian E. Roitberg

TorchANI 2.0: An Extensible; High-Performance Library for the Design; Training; and Use of NN-IPs TorchANI 2.0：一个可扩展、高性能的库，用于NN-IPs的设计、训练和使用

Journal of Chemical Information and Modeling

IF5.3

2025-10-17

PREAI

Ignacio Pickering; Jinze Xue; Kate Huddleston; Nicholas Terrel; Adrian E. Roitberg

LEGOLAS: A Machine Learning Method for Rapid and Accurate Predictions of Protein NMR Chemical Shifts 莱戈拉斯：一种用于快速准确预测蛋白质NMR化学位移的机器学习方法

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-04-11

PREAI

Darrows, Mikayla Y.; Kodituwakku, Dimuthu; Xue, Jinze; Pickering, Ignacio; Terrel, Nicholas S.; Roitberg, Adrian E.

Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-03-01

PREAI

Semelak, Jonathan A.; Pickering, Ignacio; Huddleston, Kate; Olmos, Justo; Grassano, Juan Santiago; Clemente, Camila Mara; Drusin, Salvador I.; Marti, Marcelo; Lebrero, Mariano Camilo Gonzalez; Roitberg, Adrian E.; Estrin, Dario A.

Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach 混合机器学习/经典电位 (ML/MM) 方法中嵌入方案的评估

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2024-05-06

PREAI

Grassano, Juan S.; Pickering, Ignacio; Roitberg, Adrian E.; Gonzalez Lebrero, Mariano C.; Estrin, Dario A.; Semelak, Jonathan A.

研究方向