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H

Heather J. Kulik

massachusetts institute of technology

56H-index
527Paper Count
1.2WCitation Count
Published Papers 176
Publication Date
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Enhancing materials discovery with valence-constrained design in generative modeling
errNature Computational Science
IF18.3
err2026-08-26
err0
PREAI
errMouyang Cheng; Weiliang Luo; Hao Tang; Bowen Yu; Yongqiang Cheng; Weiwei Xie; Ju Li; Heather J. Kulik; Mingda Li
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Robust generative transition-state models for unseen chemistry
errNature Computational Science
IF18.3
err2026-08-12
err0
PREAI
errSamir Darouich; Jacob W. Toney; Weiliang Luo; Johannes Kästner; Mathias Niepert; Heather J. Kulik
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errSave
Mechanophore cross-linking enhances ballistic energy dissipation of polymers
errNature
IF48.5
err2026-06-03
err0
PREAI
errZhen Sang; Suong T. Nguyen; Kwangwook Ko; Senpeng Lin; Heecheol Jang; Simon Gonzalez-Zapata; Sullivan Fitz; Yun Kai; Steven Kooi; Chuting Deng; Monica Olvera de la Cruz; Marisol Koslowski; Heather J. Kulik; Stephen L. Craig; Keith A. Nelson; Jeremiah A. Johnson
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errSave
QuantumPDB: A Workflow for High-Throughput Quantum Cluster Model Generation from Protein Structures
errJournal of Chemical Information and Modeling
IF5.3
err2026-05-05
err0
errOAAI
errDavid W. Kastner; Weiliang Luo; Wilson Ho; Clorice R. Reinhardt; Allison Keys; Heather J. Kulik
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errSave
Out-of-equilibrium confinement catalysis mediated by compressive force
errChem
IF19.6
err2026-04-17
err0
PREAI
errFang-Zi Liu; Shi Li; Yufei Zhu; Yan Liu; Jian Wang; Heather J. Kulik; KaKing Yan
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errSave
Mammalian-like steroidogenesis in plants gives rise to endocrine-mimetic cardenolides
errScience Advances
IF12.5
err2026-04-01
err0
PREAI
errXu, Menglong; Kastner, David W.; Luo, Weiliang; Li, Fu-Shuang; Muller, Peter; Sun, Yulin; Huang, Wentao; Glinkerman, Christopher M.; Guempel, Morgan; Kulik, Heather J.; Weng, Jing-Ke
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Roadmap for transforming heterogeneous catalysis with artificial intelligence
errNature Catalysis
IF44.6
err2026-02-16
err0
PREAI
errHongliang Xin; John R. Kitchin; Núria López; Neil M. Schweitzer; Nongnuch Artrith; Fanglin Che; Lars C. Grabow; G. T. Kasun Kalhara Gunasooriya; Heather J. Kulik; Teodoro Laino; Hao Li; Suljo Linic; Andrew J. Medford; Randall J. Meyer; Jiayu Peng; Cory Phillips; Jin Qian; Long Qi; Wendy J. Shaw; Zachary W. Ulissi; Siwen Wang; Xiaonan Wang
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errSave
Combining Chemical; Geometric; and Novel Topological Features to Develop Generalizable Machine Learning Models for Predicting Mechanically Stable MOFs
errj. mater. chem. a
IF0
err2026-01-06
err0
errOAAI
errAkash Ball; Changhwan Oh; Gozel Dovranova; Heather Kulik
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errSave
Caging the Chlorine Radical: Chemoselective Photocatalytic C(sp3)-H Functionalization Enabled by Terminal Cu-Cl Sites in a Metal-Organic Framework
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2026-01-01
err0
PREAI
errEaton, Mary C.; Ball, Akash K.; Doherty, Katrina E.; Chen, Sky; Nakamura, Daniel T.; Azbell, Tyler J.; Kulik, Heather J.; Milner, Phillip J.
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errSave
Helical Complex Ladder Polymer with Amplification of Asymmetry
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2026-01-01
err0
PREAI
errWang, Yuzhe; Xie, Yuchen; Chen, Yifu; Oh, Changhwan; Fang, Qiyi; Chivukula, Kaushik; Zhang, Honghu; Zhao, Cheng; Zhang, Sarah; Ananth, Nandini; Kulik, Heather J.; Zhong, Yu
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errSave
The specificity and structure of DNA cross-linking by the gut bacterial genotoxin colibactin
errScience
IF45.8
err2025-12-04
err0
PREAI
errErik S. Carlson; Raphael Haslecker; Chiara Lecchi; Miguel A. Aguilar Ramos; Vyshnavi Vennelakanti; Linda Honaker; Alessia Stornetta; Estela S. Millán; Bruce A. Johnson; Heather J. Kulik; Silvia Balbo; Peter W. Villalta; Victoria M. D’Souza; Emily P. Balskus
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errSave
Photochemical Fluoroalkylations with Fluorinated Gases Facilitated by a Robust Metal-Organic Framework
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2025-12-01
err0
PREAI
errHe, Jiachen; Randrianandraina, Joharimanitra; Adamji, Husain; Chang, Valerie; Lai, Yihuan; Nguyen, Truong N.; Roman-Leshkov, Yuriy; Kulik, Heather J.; Lee, Jung-Hoon; Milner, Phillip J.
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errSave
Reimagining Polymer Networks from Molecule to Material
errMACROMOLECULES
IF5.2
err2025-12-01
err0
PREAI
errNechmad, Noy B.; Campos, Luis M.; Craig, Stephen L.; Deng, Chuting; Diodati, Jackson; Ekim, Sunay D.; Garcia Villatoro, Emmanuel; Gong, Jian Ping; Herzog-Arbeitman, Abraham; Huang, Xiao; Johnson, Jeremiah A.; Kalow, Julia A.; Kemmerling, Ryann E.; Kevlishvili, Ilia; Kitos Vasconcelos, Ana Paula; Klausen, Rebekka S.; Kulik, Heather J.; Bayon, Jorge Leganes; Ma, Yingzi; Mcfee, Elvis; Mendenhall, Juana; Moore, Jeffrey S.; Nelson, Alshakim; Olsen, Bradley D.; Rubinstein, Michael; Schindler, Corinna S.; Sottos, Nancy R.; Steinmetz, Nicole F.; Wei, Shixuan; Xie, Fangbai
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errSave
Identifying Dynamic Metal-Ligand Coordination Modes with Ensemble Learning
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2025-12-01
err0
PREAI
errToney, Jacob W.; Michel, Roland G. St; Garrison, Aaron G.; Kevlishvili, Ilia; Kulik, Heather J.
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errSave
Active Site Dynamics in Molybdenum-Based Silica-Supported Olefin Metathesis Catalysts: Site Renewal and Decay Beyond the Chauvin Cycle
errJournal of the American Chemical Society
IF15.6
err2025-11-17
err0
PREAI
errRan Zhu; Griffin Drake; Husain H. Adamji; Zachariah J. Berkson; Jie Zhu; Ashley R. Head; Heather J. Kulik; Christophe Copéret; Yuriy Román-Leshkov
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errSave
Tetrafunctional cyclobutanes tune toughness via network strand continuity
errNature Chemistry
IF20.2
err2025-11-14
err0
PREAI
errAbraham Herzog-Arbeitman; Ilia Kevlishvili; Devosmita Sen; Julianna Lian; Joshika Chakraverty; Peter Mueller; Shu Wang; Bradley D. Olsen; Heather J. Kulik; Stephen L. Craig; Jeremiah A. Johnson
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errSave
Excitonic Anisotropy in Single-Crystalline 2D Silver Phenylchalcogenides
errAdvanced Optical Materials
IF7.2
err2025-10-30
err0
errOAAI
errWoo Seok Lee; Yeongsu Cho; Katarzyna Posmyk; Paulina Peksa; Mateusz Dyksik; Nicholas Samulewicz; Paulina Plochocka; Michał Baranowski; Heather J. Kulik; William A. Tisdale
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errSave
Exploring beyond experiment: generating high-quality datasets of transition metal complexes with quantum chemistry and machine learning
errCurrent Opinion in Chemical Engineering
IF6.8
err2025-10-04
err0
PREAI
errJacob W Toney; Aaron G Garrison; Weiliang Luo; Roland G St. Michel; Sukrit Mukhopadhyay; Heather J Kulik
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errSave
Towards agentic science for advancing scientific discovery
errNature Machine Intelligence
IF23.9
err2025-09-10
err0
PREAI
errHongliang Xin; John R. Kitchin; Heather J. Kulik
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errSave
Tracing the stepwise Darwinian evolution of a plant halogenase
errScience Advances
IF12.5
err2025-08-13
err0
errOAAI
errColin Y. Kim; David W. Kastner; Andrew J. Mitchell; Michael A. Gutierrez; Jocelyn S. Yao; Edwin N. Neumann; Heather J. Kulik; Jing-Ke Weng
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errSave

Research Directions

No research directions
Co-authors
Cooperation Journals
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Zhenan Bao
H-index: 221 · Papers: 1.2K
M
Menachem Elimelech
H-index: 198 · Papers: 734
M
Martin Head‐Gordon
H-index: 130 · Papers: 1.0K
J
Jeffrey S. Moore
H-index: 126 · Papers: 852
K
Klavs F. Jensen
H-index: 126 · Papers: 813
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