Supervised Pretraining for Molecular Force Fields and Properties Prediction

23 November 2022

Papers citing "Supervised Pretraining for Molecular Force Fields and Properties Prediction"

6 / 6 papers shown

Title
UniSim: A Unified Simulator for Time-Coarsened Dynamics of Biomolecules Ziyang Yu Wenbing Huang Yang Liu AI4CE 194 1 0 20 May 2025
Transfer Learning for Molecular Property Predictions from Small Data Sets Thorren Kirschbaum A. Bande AI4CE 101 4 0 20 Apr 2024
Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic SurveyBig Data Mining and Analytics (BDMA), 2024 Taojie Kuang Pengfei Liu Zhixiang Ren AI4CE 216 11 0 11 Feb 2024
May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular ConformationsNeural Information Processing Systems (NeurIPS), 2023 Rui Feng Qi Zhu Huan Tran Binghong Chen Aubrey Toland R. Ramprasad Chao Zhang AI4CE 131 12 0 24 Aug 2023
Transfer learning for chemically accurate interatomic neural network potentialsPhysical Chemistry, Chemical Physics - PCCP (PCCP), 2022 Viktor Zaverkin David Holzmüller Luca Bonfirraro Johannes Kastner 253 34 0 07 Dec 2022
Synthetic data enable experiments in atomistic machine learningDigital Discovery (DD), 2022 John L A Gardner Z. Beaulieu Volker L. Deringer 188 11 0 29 Nov 2022