Kulik, Heather J.

1. Evaluating Large Language Models in Scientific Discovery
   2025/12/17 by Zhangde Song, Jieyu Lu, Song, Zhangde +109 · 18 voices · 2 citations
   Materials Science · Medicine · Social Sciences · #Machine Learning in Materials Science #Artificial Intelligence in Healthcare and Education #Computational and Text Analysis Methods
2. Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
   2023/04/12 by Duan, Chenru, Du, Yuanqi, Jia, Haojun +1 · 11 citations
   #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG)
3. Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal-Organic Frameworks
   2021/06/24 by Nandy, Aditya, Duan, Chenru, Kulik, Heather J. · 5 citations
   #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Materials Science (cond-mat.mtrl-sci)
4. A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery
   2022/07/21 by Chenru Duan, Aditya Nandy, Duan, Chenru +7 · 1 citation
   Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Spectroscopy and Quantum Chemical Studies
5. A Database of Ultrastable MOFs Reassembled from Stable Fragments with Machine Learning Models
   2022/10/25 by Nandy, Aditya, Yue, Shuwen, Oh, Changhwan +4 · 1 citation
   #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Materials Science (cond-mat.mtrl-sci)