Chenru Duan
Massachusetts Institute of Technology
H-index: 21
North America-United States
Top articles of Chenru Duan
React-OT: Optimal Transport for Generating Transition State in Chemical Reactions
arXiv preprint arXiv:2404.13430
2024/4/20
Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion
ACS Catalysis
2024/2/13
Symmetry-informed geometric representation for molecules, proteins, and crystalline materials
Advances in Neural Information Processing Systems
2024/2/13
MHub: Unlocking the Potential of Machine Learning for Materials Discovery
Advances in Neural Information Processing Systems
2024/2/13
Machine Learning Prediction of the Experimental Transition Temperature of Fe (II) Spin-Crossover Complexes
The Journal of Physical Chemistry A
2023/12/27
Chenru Duan
H-Index: 10
Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets
Journal of Cheminformatics
2023/12/18
Chenru Duan
H-Index: 10
Classification of Hemilabile Ligands Using Machine Learning
The Journal of Physical Chemistry Letters
2023/12/5
Ilia Kevlishvili
H-Index: 5
Chenru Duan
H-Index: 10
The impact of large language models on scientific discovery: a preliminary study using gpt-4
arXiv preprint arXiv:2311.07361
2023/11/13
Data‐driven structural descriptor for predicting platinum‐based alloys as oxygen reduction electrocatalysts
InfoMat
2023/6
Assessing the Performance of Approximate Density Functional Theory on 95 Experimentally Characterized Fe (II) Spin Crossover Complexes
The Journal of Chemical Physics
2023/7/14
Chenru Duan
H-Index: 10
A database of ultrastable MOFs reassembled from stable fragments with machine learning models
Matter
2023/5/3
Shuwen Yue
H-Index: 4
Chenru Duan
H-Index: 10
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
Nature Computational Science
2023/12
Chenru Duan
H-Index: 10
Yuanqi Du
H-Index: 0
Gas-phase and solid-state electronic structure analysis and DFT benchmarking of HfCO
Physical Chemistry Chemical Physics
2023
Yeongsu Cho
H-Index: 4
Chenru Duan
H-Index: 10
Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models
Physical Chemistry Chemical Physics
2023
Chenru Duan
H-Index: 10
Low-cost machine learning prediction of excited state properties of iridium-centered phosphors
Chemical Science
2023
Chenru Duan
H-Index: 10
A transferable recommender approach for selecting the best density functional approximations in chemical discovery
Nature Computational Science
2023/1
Chenru Duan
H-Index: 10
Ralf Meyer
H-Index: 16
Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational Catalysis
J. Chem. Theory Comput.
2022/6/23
Representations and strategies for transferable machine learning improve model performance in chemical discovery
The Journal of Chemical Physics
2022/2/21
Chenru Duan
H-Index: 10
Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost
Chemical Science
2022
Chenru Duan
H-Index: 10
DFT-Based Multireference Diagnostics in the Solid State: Application to Metal–Organic Frameworks
Journal of Chemical Theory and Computation
2022/12/22
Yeongsu Cho
H-Index: 4
Chenru Duan
H-Index: 10
Co-Authors
