1 citations · 3 across the 9 of their papers we have counts for
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uFlowCSP: Crystal Structure Prediction using Mean flow generative models
Sourin Dey, Dipannoy Das Gupta, Lai Wei +2
Crystal structure prediction (CSP) is fundamental to computational materials discovery. Generative models including CDVAE, DiffCSP, FlowMM, and CrystalFlow learn stable-crystal dis…
In context learning Foundation models for Materials Property Prediction with Small datasets
Qinyang Li, Rongzhi Dong, Nicholas Miklaucic +6
Foundation models (FMs) have recently shown remarkable in-context learning (ICL) capabilities across diverse scientific domains. In this work, we introduce a unified in-context lea…
Facet: highly efficient E(3)-equivariant networks for interatomic potentials
Nicholas Miklaucic, Lai Wei, Rongzhi Dong +6
Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are p…
Data-Driven Topological Analysis of Polymorphic Crystal Structures
Sourin Dey, Nicholas Miklaucic, Sadman Sadeed Omee +5
Polymorphism, the ability of a compound to crystallize in multiple distinct structures, plays a vital role in determining the physical, chemical, and functional properties of mater…
Polymorphism Crystal Structure Prediction with Adaptive Space Group Diversity Control
Sadman Sadeed Omee, Lai Wei, Sourin Dey +1
Crystalline materials can form different structural arrangements (i.e. polymorphs) with the same chemical composition, exhibiting distinct physical properties depending on how they…
DeepXRD, a Deep Learning Model for Predicting of XRD spectrum from Materials Composition
Rongzhi Dong, Yong Zhao, Yuqi Song +6
One of the long-standing problems in materials science is how to predict a material's structure and then its properties given only its composition. Experimental characterization of…
Scalable deeper graph neural networks for high-performance materials property prediction
Sadman Sadeed Omee, Steph-Yves Louis, Nihang Fu +5
Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descript…