Research graph
References from CoTAR: Topology and Atomic State Reconstruction in Condensed Phases. Local targets link to admitted publications; unresolved targets remain external evidence.
10.52202/068431-0830
10.52202/068431-0830 · External reference
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials
10.48550/arxiv.2205.06643 · 2022 · External reference
Towards universal neural network potential for material discovery applicable to arbitrary combination of 45 elements
10.1038/s41467-022-30687-9 · 2022 · External reference
A universal graph deep learning interatomic potential for the periodic table
10.1038/s43588-022-00349-3 · 2022 · External reference
CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling
10.1038/s42256-023-00716-3 · 2023 · External reference
UMA: A Family of Universal Models for Atoms
10.48550/arxiv.2506.23971 · 2025 · External reference
SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles
10.48550/arxiv.2510.13696 · 2025 · External reference
VMD: visual molecular dynamics
10.1016/0263-7855(96)00018-5 · 1996 · External reference
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
10.1088/0965-0393/18/1/015012 · 2010 · External reference
A rule-based algorithm for automatic bond type perception
10.1186/1758-2946-4-26 · 2012 · External reference
Universal structure conversion method for organic molecules: from atomic connectivity to three-dimensional geometry
10.1002/bkcs.10334 · 2015 · External reference
Perception of Chemical Bonds via Machine Learning
10.26434/chemrxiv.7403630.v2 · 2018 · External reference
ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations
10.1039/c9cp05091d · 2020 · External reference
Bond order predictions using deep neural networks
10.1063/5.0016011 · 2021 · External reference
Multimodal Bond Reconstruction toward Generative Molecular Design
10.1021/acs.jcim.5c03052 · 2026 · External reference
Hidden markov models
10.1016/s0959-440x(96)80056-x · 1996 · External reference
Message passing neural networks
10.1007/978-3-030-40245-7_10 · 2020 · External reference
Unresolved reference
External reference
List Viterbi decoding algorithms with applications
10.1109/tcomm.1994.577040 · 1994 · External reference
Unresolved reference
External reference
Towards understanding convergence and generalization of AdamW
10.1109/tpami.2024.3382294 · 2024 · External reference
Development and benchmarking of open force field 2.0. 0: the sage small molecule force field
10.1021/acs.jctc.3c00039 · 2023 · External reference
OpenMM 8: molecular dynamics simulation with machine learning potentials
10.1021/acs.jpcb.3c06662 · 2023 · External reference
Universal structure conversion method for organic molecules: from atomic connectivity to three-dimensional geometry
10.1002/bkcs.10334 · ExternalCitation · doi-reference
Message passing neural networks
10.1007/978-3-030-40245-7_10 · ExternalCitation · doi-reference
VMD: visual molecular dynamics
10.1016/0263-7855(96)00018-5 · ExternalCitation · doi-reference
Hidden markov models
10.1016/s0959-440x(96)80056-x · ExternalCitation · doi-reference
Multimodal Bond Reconstruction toward Generative Molecular Design
10.1021/acs.jcim.5c03052 · ExternalCitation · doi-reference
Development and benchmarking of open force field 2.0. 0: the sage small molecule force field
10.1021/acs.jctc.3c00039 · ExternalCitation · doi-reference
OpenMM 8: molecular dynamics simulation with machine learning potentials
10.1021/acs.jpcb.3c06662 · ExternalCitation · doi-reference
Towards universal neural network potential for material discovery applicable to arbitrary combination of 45 elements
10.1038/s41467-022-30687-9 · ExternalCitation · doi-reference
CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling
10.1038/s42256-023-00716-3 · ExternalCitation · doi-reference
A universal graph deep learning interatomic potential for the periodic table
10.1038/s43588-022-00349-3 · ExternalCitation · doi-reference
ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations
10.1039/c9cp05091d · ExternalCitation · doi-reference
Bond order predictions using deep neural networks
10.1063/5.0016011 · ExternalCitation · doi-reference
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
10.1088/0965-0393/18/1/015012 · ExternalCitation · doi-reference
List Viterbi decoding algorithms with applications
10.1109/tcomm.1994.577040 · ExternalCitation · doi-reference
Towards understanding convergence and generalization of AdamW
10.1109/tpami.2024.3382294 · ExternalCitation · doi-reference
A rule-based algorithm for automatic bond type perception
10.1186/1758-2946-4-26 · ExternalCitation · doi-reference
Perception of Chemical Bonds via Machine Learning
10.26434/chemrxiv.7403630.v2 · ExternalCitation · doi-reference
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials
10.48550/arxiv.2205.06643 · ExternalCitation · doi-reference
UMA: A Family of Universal Models for Atoms
10.48550/arxiv.2506.23971 · ExternalCitation · doi-reference
SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles
10.48550/arxiv.2510.13696 · ExternalCitation · doi-reference
10.52202/068431-0830
10.52202/068431-0830 · ExternalCitation · doi-reference
