Kolluru, Adeesh
- From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction
2023/10/25 by Nima Shoghi, Shoghi, Nima, Adeesh Kolluru +9 · 9 citations
Chemistry · Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Mass Spectrometry Techniques and Applications
- Spherical Channels for Modeling Atomic Interactions
2022/06/29 by Zitnick, C. Lawrence, Das, Abhishek, Kolluru, Adeesh +5 · 5 citations
#Chemical Physics (physics.chem-ph) #Computational Engineering #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Finance #I.2.6 #J.2 #Machine Learning (cs.LG) #and Science (cs.CE)
- AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion
2024/05/07 by Kolluru, Adeesh, Kitchin, John R · 3 citations
#Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG)
- Open Challenges in Developing Generalizable Large Scale Machine Learning Models for Catalyst Discovery
2022/06/04 by Kolluru, Adeesh, Shuaibi, Muhammed, Palizhati, Aini +6 · 2 citations
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
- Rotation Invariant Graph Neural Networks using Spin Convolutions
2021/06/17 by Muhammed Shuaibi, Adeesh Kolluru, Shuaibi, Muhammed +11 · 2 citations
Materials Science · Computer Science · #Machine Learning in Materials Science #Topic Modeling #Advanced Graph Neural Networks
- TorchSim: An efficient atomistic simulation engine in PyTorch
2025/08/08 by Orion Cohen, Janosh Riebesell, Cohen, Orion +14 · 3 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · #Block Copolymer Self-Assembly #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Protein Structure and Dynamics