Heather J. Kulik

33 papers Journal 33

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	molSimplify 2.0: Improved Structure Generation for Automating Discovery in Inorganic Molecular and Reticular Chemistry. J. Chem. Inf. Model. Gianmarco G. Terrones, Roland G. St. Michel, Jacob W. Toney, Akash K. Ball, Yiran Wang, Aaron G. Garrison, Aditya Nandy, Ralf Meyer, Freya Edholm, Changhwan Oh, Sebastian G. Pujet, Daniel B. K. Chu, Davut Muhammetgulyyev, Heather J. Kulik
2025	J	`jnl`	Assessing UFF and DFT-Tuned Force Fields for Predicting Experimental Isotherms of MOFs. J. Chem. Inf. Model. Yeongsu Cho, Jakob Teetz, Heather J. Kulik
2025	J	`jnl`	Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling. CoRR Mouyang Cheng, Weiliang Luo, Hao Tang, Bowen Yu, Yongqiang Cheng, Weiwei Xie, Ju Li, Heather J. Kulik, Mingda Li
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`	Incorporating Anionic Ligands in Chemical Space Exploration with New Ligand Additivity Relationships. J. Chem. Inf. Model. Heather J. Kulik
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
2024	J	`jnl`	Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery. J. Chem. Inf. Model. Daniel B. K. Chu, David A. González-Narváez, Ralf Meyer, Aditya Nandy, Heather J. Kulik
2024	J	`jnl`	Many-body Expansion Based Machine Learning Models for Octahedral Transition Metal Complexes. CoRR Ralf Meyer, Daniel B. K. Chu, Heather J. Kulik
2024	J	`jnl`	Many-body expansion based machine learning models for octahedral transition metal complexes. Mach. Learn. Sci. Technol. Ralf Meyer, Daniel B. K. Chu, Heather J. Kulik
2024	J	`jnl`	Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify. J. Comput. Chem. Freya Edholm, Aditya Nandy, Clorice R. Reinhardt, David W. Kastner, Heather J. Kulik
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	J	`jnl`	SESAMI APP: An Accessible Interface for Surface Area Calculation of Materials from Adsorption Isotherms. J. Open Source Softw. Gianmarco G. Terrones, Yu Chen, Archit Datar, Li-Chiang Lin, Heather J. Kulik, Yongchul G. Chung
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`	Deciphering Cryptic Behavior in Bimetallic Transition Metal Complexes with Machine Learning. CoRR Michael G. Taylor, Aditya Nandy, Connie C. Lu, 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
2019	J	`jnl`	Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis. J. Chem. Inf. Model. Helena W. Qi, Heather J. Kulik
2019	J	`jnl`	Reply to "Comment on 'Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis'". J. Chem. Inf. Model. Helena W. Qi, Heather J. Kulik
2016	J	`jnl`	molSimplify: A toolkit for automating discovery in inorganic chemistry. J. Comput. Chem. Efthymios I. Ioannidis, Terry Z. H. Gani, Heather J. Kulik