Heather J. Kulik
- 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
- Understanding the diversity of the metal-organic framework ecosystem
2020/08/13 by Seyed Mohamad Moosavi, Aditya Nandy, Kevin Maik Jablonka +6 · 10 citations
Chemistry · Materials Science · #Machine Learning in Materials Science #Metal-Organic Frameworks: Synthesis and Applications #X-ray Diffraction in Crystallography
- Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
2023/04/12 by Chenru Duan, Yuanqi Du, Duan, Chenru +5 · 13 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
- CoRE MOF DB: A curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening
2025/05/05 by Guobin Zhao, Logan M. Brabson, Saumil Chheda +23 · 1 voice · 10 citations
Chemistry · Materials Science · #Metal-Organic Frameworks: Synthesis and Applications #Machine Learning in Materials Science #X-ray Diffraction in Crystallography
- A Database of Ultrastable MOFs Reassembled from Stable Fragments with Machine Learning Models
2022/10/25 by Aditya Nandy, Nandy, Aditya, Shuwen Yue +11 · 3 citations
Chemical Engineering · Chemistry · Materials Science · #Catalysis and Oxidation Reactions #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) #Metal-Organic Frameworks: Synthesis and Applications
- Harder, better, faster, stronger: large-scale QM and QM/MM for\n predictive modeling in enzymes and proteins
2021/05/26 by Vyshnavi Vennelakanti, Vennelakanti, Vyshnavi, Azadeh Nazemi +7 · 1 citation
Biochemistry, Genetics and Molecular Biology · Materials Science · Physics and Astronomy · #Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #Enzyme Structure and Function #FOS: Physical sciences #Protein Structure and Dynamics #Spectroscopy and Quantum Chemical Studies
- 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
- Defect-Engineered Metal–Organic Frameworks as Bioinspired Heterogeneous Catalysts for Amide Bond Formation
2024/12/04 by Bayu I. Z. Ahmad, R.T. Jerozal, Sijing Meng +5 · 1 voice · 1 citation
Chemistry · Biochemistry, Genetics and Molecular Biology · #Metal-Organic Frameworks: Synthesis and Applications #Chemical Synthesis and Reactions #Chemical Synthesis and Analysis