Chenru Duan - RankMe

38 papers A* 5Journal 33

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions. CoRR Stephen G. Dale, Nikita Kazeev, Alastair J. A. Price, Victor Posligua, Stephan Roche, O. Anatole von Lilienfeld, Konstantin S. Novoselov, Xavier Bresson, Gianmarco Mengaldo, Xudong Chen, Terence J. O'Kane, Emily R. Lines, Matthew J. Allen, Amandine E. Debus, Clayton Miller, Jiayu Zhou, Hiroko H. Dodge, David Rousseau, Andrey Ustyuzhanin, Ziyun Yan, Mario Lanza, Fabio Sciarrino, Ryo Yoshida, Zhidong Leong, Teck Leong Tan, Qianxiao Li, Adil Kabylda, Igor Poltavsky, Alexandre Tkatchenko, Sherif Abdulkader Tawfik, Prathami Divakar Kamath, Théo Jaffrelot Inizan, Kristin A. Persson, Bryant Y. Li, Vir Karan, Chenru Duan, Haojun Jia, Qiyuan Zhao, Hiroyuki Hayashi, Atsuto Seko, Isao Tanaka, Omar M. Yaghi, Tim Gould, Bun Chan, Stefan Vuckovic, Tianbo Li, Min Lin, Zehcen Tang, Yang Li, Yong Xu, Amrita Joshi, Xiaonan Wang, Leonard W. T. Ng, Sergei V. Kalinin, Mahshid Ahmadi, Jiyizhe Zhang, Shuyuan Zhang, Alexei A. Lapkin, Ming Xiao, Zhe Wu, Kedar Hippalgaonkar, Limsoon Wong, Lorenzo Bastonero, Nicola Marzari, Dorye Luis Esteras Cordoba, Andrei Tomut, Alba Quinones Andrade, Jose-Hugo Garcia
2025	J	`jnl`	Accelerating Scientific Discovery with Autonomous Goal-evolving Agents. CoRR Yuanqi Du, Botao Yu, Tianyu Liu, Tony Shen, Junwu Chen, Jan G. Rittig, Kunyang Sun, Yikun Zhang, Zhangde Song, Bo Zhou, Cassandra Masschelein, Yingze Wang, Haorui Wang, Haojun Jia, Chao Zhang, Hongyu Zhao, Martin Ester, Teresa Head-Gordon, Carla P. Gomes, Huan Sun, Chenru Duan, Philippe Schwaller, Wengong Jin
2025	J	`jnl`	AlphaNet: Scaling Up Local Frame-based Atomistic Foundation Model. CoRR Bangchen Yin, Jiaao Wang, Weitao Du, Pengbo Wang, Penghua Ying, Haojun Jia, Zisheng Zhang, Yuanqi Du, Carla P. Gomes, Chenru Duan, Hai Xiao, Graeme Henkelman
2025	J	`jnl`	Building-Block Aware Generative Modeling for 3D Crystals of Metal Organic Frameworks. CoRR Chenru Duan, Aditya Nandy, Sizhan Liu, Yuanqi Du, Liu He, Yi Qu, Haojun Jia, Jin-Hu Dou
2025	A*	`conf`	Efficient Evolutionary Search Over Chemical Space with Large Language Models. ICLR Haorui Wang, Marta Skreta, Cher Tian Ser, Wenhao Gao, Lingkai Kong, Felix Strieth-Kalthoff, Chenru Duan, Yuchen Zhuang, Yue Yu, Yanqiao Zhu, Yuanqi Du, Alán Aspuru-Guzik, Kirill Neklyudov, Chao Zhang
2025	J	`jnl`	Evaluating Large Language Models in Scientific Discovery. CoRR Zhangde Song, Jieyu Lu, Yuanqi Du, Botao Yu, Thomas M. Pruyn, Yue Huang, Kehan Guo, Xiuzhe Luo, Yuanhao Qu, Yi Qu, Yinkai Wang, Haorui Wang, Jeff Guo, Jingru Gan, Parshin Shojaee, Di Luo, Andres M. Bran, Gen Li, Qiyuan Zhao, Shao-Xiong Lennon Luo, Yuxuan Zhang, Xiang Zou, Wanru Zhao, Yifan F. Zhang, Wucheng Zhang, Shunan Zheng, Saiyang Zhang, Sartaaj Takrim Khan, Mahyar Rajabi Kochi, Samantha Paradi-Maropakis, Tony Baltoiu, Fengyu Xie, Tianyang Chen, Kexin Huang, Weiliang Luo, Meijing Fang, Xin Yang, Lixue Cheng, Jiajun He, Soha Hassoun, Xiangliang Zhang, Wei Wang, Chandan K. Reddy, Chao Zhang, Zhiling Zheng, Mengdi Wang, Le Cong, Carla P. Gomes, Chang-Yu Hsieh, Aditya Nandy, Philippe Schwaller, Heather J. Kulik, Haojun Jia, Huan Sun, Seyed Mohamad Moosavi, Chenru Duan
2025	J	`jnl`	Large Language Models Are Innate Crystal Structure Generators. CoRR Jingru Gan, Peichen Zhong, Yuanqi Du, Yanqiao Zhu, Chenru Duan, Haorui Wang, Carla P. Gomes, Kristin A. Persson, Daniel Schwalbe-Koda, Wei Wang
2025	J	`jnl`	Optimal transport for generating transition states in chemical reactions. Nat. Mac. Intell. Chenru Duan, Guan-Horng Liu, Yuanqi Du, Tianrong Chen, Qiyuan Zhao, Haojun Jia, Carla P. Gomes, Evangelos A. Theodorou, Heather J. Kulik
2025	J	`jnl`	The Rise of Generative AI for Metal-Organic Framework Design and Synthesis. CoRR Chenru Duan, Aditya Nandy, Shyam Chand Pal, Xin Yang, Wenhao Gao, Yuanqi Du, Hendrik Kraß, Yeonghun Kang, Varinia Bernales, Zuyang Ye, Tristan Pyle, Ray Yang, Zeqi Gu, Philippe Schwaller, Shengqian Ma, Shijing Sun, Alán Aspuru-Guzik, Seyed Mohamad Moosavi, Robert Wexler, Zhiling Zheng
2024	A*	`conf`	Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling. NeurIPS Yuanqi Du, Michael Plainer, Rob Brekelmans, Chenru Duan, Frank Noé, Carla P. Gomes, Alán Aspuru-Guzik, Kirill Neklyudov
2024	J	`jnl`	Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling. CoRR Yuanqi Du, Michael Plainer, Rob Brekelmans, Chenru Duan, Frank Noé, Carla P. Gomes, Alán Aspuru-Guzik, Kirill Neklyudov
2024	J	`jnl`	Efficient Evolutionary Search Over Chemical Space with Large Language Models. CoRR Haorui Wang, Marta Skreta, Cher Tian Ser, Wenhao Gao, Lingkai Kong, Felix Streith-Kalthoff, Chenru Duan, Yuchen Zhuang, Yue Yu, Yanqiao Zhu, Yuanqi Du, Alán Aspuru-Guzik, Kirill Neklyudov, Chao Zhang
2024	J	`jnl`	Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models. CoRR Jieyu Lu, Zhangde Song, Qiyuan Zhao, Yuanqi Du, Yirui Cao, Haojun Jia, Chenru Duan
2024	J	`jnl`	Machine learning-aided generative molecular design. Nat. Mac. Intell. Yuanqi Du, Arian R. Jamasb, Jeff Guo, Tianfan Fu, Charles Harris, Yingheng Wang, Chenru Duan, Pietro Liò, Philippe Schwaller, Tom L. Blundell
2024	A*	`conf`	Navigating Chemical Space with Latent Flows. NeurIPS Guanghao Wei, Yining Huang, Chenru Duan, Yue Song, Yuanqi Du
2024	J	`jnl`	Navigating Chemical Space with Latent Flows. CoRR Guanghao Wei, Yining Huang, Chenru Duan, Yue Song, Yuanqi Du
2024	J	`jnl`	React-OT: Optimal Transport for Generating Transition State in Chemical Reactions. CoRR Chenru Duan, Guan-Horng Liu, Yuanqi Du, Tianrong Chen, Qiyuan Zhao, Haojun Jia, Carla P. Gomes, Evangelos A. Theodorou, Heather J. Kulik
2023	J	`jnl`	A transferable recommender approach for selecting the best density functional approximations in chemical discovery. Nat. Comput. Sci. Chenru Duan, Aditya Nandy, Ralf Meyer, Naveen Arunachalam, Heather J. Kulik
2023	J	`jnl`	Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model. CoRR Chenru Duan, Yuanqi Du, Haojun Jia, Heather J. Kulik
2023	J	`jnl`	Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model. Nat. Comput. Sci. Chenru Duan, Yuanqi Du, Haojun Jia, Heather J. Kulik
2023	A*	`conf`	M NeurIPS Yuanqi Du, Yingheng Wang, Yining Huang, Jianan Canal Li, Yanqiao Zhu, Tian Xie, Chenru Duan, John M. Gregoire, Carla Pedro Gomes
2023	J	`jnl`	M CoRR Yuanqi Du, Yingheng Wang, Yining Huang, Jianan Canal Li, Yanqiao Zhu, Tian Xie, Chenru Duan, John M. Gregoire, Carla P. Gomes
2023	A*	`conf`	Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials. NeurIPS Shengchao Liu, Weitao Du, Yanjing Li, Zhuoxinran Li, Zhiling Zheng, Chenru Duan, Zhi-Ming Ma, Omar Yaghi, Animashree Anandkumar, Christian Borgs, Jennifer T. Chayes, Hongyu Guo, Jian Tang
2023	J	`jnl`	Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials. CoRR Shengchao Liu, Weitao Du, Yanjing Li, Zhuoxinran Li, Zhiling Zheng, Chenru Duan, Zhiming Ma, Omar Yaghi, Anima Anandkumar, Christian Borgs, Jennifer T. Chayes, Hongyu Guo, Jian Tang
2023	J	`jnl`	Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets. J. Cheminformatics Maria H. Rasmussen, Chenru Duan, Heather J. Kulik, Jan H. Jensen
2022	J	`jnl`	A Database of Ultrastable MOFs Reassembled from Stable Fragments with Machine Learning Models. CoRR Aditya Nandy, Shuwen Yue, Changhwan Oh, Chenru Duan, Gianmarco G. Terrones, Yongchul G. Chung, Heather J. Kulik
2022	J	`jnl`	A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery. CoRR Chenru Duan, Aditya Nandy, Ralf Meyer, Naveen Arunachalam, Heather J. Kulik
2022	J	`jnl`	Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character Across Known Transition Metal Complex Ligands. CoRR Chenru Duan, Adriana J. Ladera, Julian C.-L. Liu, Michael G. Taylor, Isuru R. Ariyarathna, Heather J. Kulik
2022	J	`jnl`	Low-cost machine learning approach to the prediction of transition metal phosphor excited state properties. CoRR Gianmarco Terrones, Chenru Duan, Aditya Nandy, Heather J. Kulik
2022	J	`jnl`	Machine learning models predict calculation outcomes with the transferability necessary for computational catalysis. CoRR Chenru Duan, Aditya Nandy, Husain Adamji, Yuriy Román-Leshkov, Heather J. Kulik
2022	J	`jnl`	Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery. CoRR Chenru Duan, Fang Liu, Aditya Nandy, Heather J. Kulik
2022	J	`jnl`	Rapid Exploration of a 32.5M Compound Chemical Space with Active Learning to Discover Density Functional Approximation Insensitive and Synthetically Accessible Transitional Metal Chromophores. CoRR Chenru Duan, Aditya Nandy, Gianmarco Terrones, David W. Kastner, Heather J. Kulik
2022	J	`jnl`	Two Wrongs Can Make a Right: A Transfer Learning Approach for Chemical Discovery with Chemical Accuracy. CoRR Chenru Duan, Daniel B. K. Chu, Aditya Nandy, Heather J. Kulik
2021	J	`jnl`	Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery. CoRR Aditya Nandy, Chenru Duan, Heather J. Kulik
2021	J	`jnl`	MOFSimplify: Machine Learning Models with Extracted Stability Data of Three Thousand Metal-Organic Frameworks. CoRR Aditya Nandy, Gianmarco Terrones, Naveen Arunachalam, Chenru Duan, David W. Kastner, Heather J. Kulik
2021	J	`jnl`	Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles. CoRR Chenru Duan, Shuxin Chen, Michael G. Taylor, Fang Liu, Heather J. Kulik
2021	J	`jnl`	Representations and Strategies for Transferable Machine Learning Models in Chemical Discovery. CoRR Daniel R. Harper, Aditya Nandy, Naveen Arunachalam, Chenru Duan, Jon Paul Janet, Heather J. Kulik
2021	J	`jnl`	Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal-Organic Frameworks. CoRR Aditya Nandy, Chenru Duan, Heather J. Kulik