Author

Susanta Das

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#artificial intelligence Preprint Sep 2026

Predicting Collision Cross Sections with GRACE: Geometric Residual Adduct Conditioning via Early-fusion

GRACE (Geometric Residual Adduct Conditioning via Early-fusion), a 3D CCS predictor that adapts a pretrained molecular geometry encoder using geometric residual adduct conditioning via early fusion, is presented.

Parthasarathy Suryanarayanan, Susanta Das, Shreyans Sethi et al. · 0 citations

Preprint Jul 2026

Quantum Computing Enabled ab initio Molecular Dynamics Simulations

These benchmarks establish LUCJ+SQD as a practical route for integrating current quantum hardware into QM/MM molecular dynamics and provide an early demonstration of condensed-phase QM/MM dynamics driven by a quantum electronic-structure engine.

Susanta Das, Subhamoy Bhowmik, Zhen Li et al. · 0 citations