DK
Danish Khan
California Institute of Technology, University of Toronto
Research areas: Physics and Astronomy · Atomic and Molecular Physics, and Optics · Advanced Chemical Physics Studies · Machine Learning in Materials Science · Computational Drug Discovery Methods
0000-0001-7529-2202
Employment
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California Institute of Technology Postdoctoral Researcher2025 - Present
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University of Toronto PhD Student2021 - 2025
Education
- 2021 - 2025
Projects & Funding
Projects & funding information is unavailable.
Publications (21)
- Beyond DFT electronic band structures via dual-space orbital learning Save
- Learning the Kohn-Sham map with neural operators for quasi-linear scaling density functional theory Save
- Roadmap on Advancements of the FHI-aims Software Package Save
- SU(2)-Equivariant Spinor Message Passing for Molecular Magnetism Save
- Generalized convolutional many-body distribution functional representations Save
- SCAN based non-linear double hybrid density functional Save
- Adapting hybrid density functionals with machine learning Save
- Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning Save
- OrbitAll: A Unified Quantum Mechanical Representation Deep Learning Framework for All Molecular Systems Save
- Autonomous data extraction from peer reviewed literature for training machine learning models of oxidation potentials Save
- Ag‐based bimetallic clusters as catalysts for p‐nitrophenol reduction by glycerol: A <scp>DFT</scp> investigation Save
- Adaptive atomic basis sets Save
- Adaptive hybrid density functionals Save
- Towards comprehensive coverage of chemical space: Quantum mechanical properties of 836k constitutional and conformational closed shell neutral isomers consisting of HCNOFSiPSClBr Save
- Kernel based quantum machine learning at record rate: Many-body distribution functionals as compact representations Save
- Quantum machine learning at record speed: Many-body distribution functionals as compact representations Save
- Reducing Training Data Needs with Minimal Multilevel Machine Learning (M3L) Save
- Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics study Save
- An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect Save
- AgI/CuWO4 Z-scheme photocatalyst for the degradation of organic pollutants: Experimental and molecular dynamics studies Save