Jigyasa Nigam

Roadmap on Machine learning in electronic structure

Heather J. Kulik, Thomas Hammerschmidt, Jonathan Schmidt et al. · Electronic Structure · 2022 · 175 citations · Full text

Artificial Intelligence, Materials Science, Engineering +12

Scalable emulation of protein equilibrium ensembles with generative deep learning

Sarah Lewis, Tim Hempel, José Jiménez-Luna et al. · Science · 2025 · 108 citations

Recursive evaluation and iterative contraction of <i>N</i>-body equivariant features

Jigyasa Nigam, Sergey N. Pozdnyakov, Michele Ceriotti · The Journal of Chemical Physics · 2020 · 76 citations · Full text

Scalable emulation of protein equilibrium ensembles with generative deep learning

Sarah Lewis, Tim Hempel, José Jiménez-Luna et al. · 2024 · 55 citations · Full text

Equivariant representations for molecular Hamiltonians and <i>N</i>-center atomic-scale properties

Jigyasa Nigam, Michael J. Willatt, Michele Ceriotti · The Journal of Chemical Physics · 2021 · 53 citations · Full text

Machine-learning Models, Engineering, Physics +13