15 citations · 16 across the 5 of their papers we have counts for
5 papers
Federation Is Nearly Free, Reasoning Is Not: Tradeoffs for AI Co-Scientists in Protein Characterization Workflows
Maia Kapur, Timothy Boe, Abby Jerger +1
Natural language driven autonomous co-scientist workflows involve a fundamental trade-off between flexibility and reasoning at the expense of determinism, reproducibility, and obse…
Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry
Nicholas Bauman, Ajay Panyala, Libor Veis +7
The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational…
PTM-Psi on the Cloud
Suman Samantray, Margot Lockwood, Amity Andersen +4
We developed an advanced computational framework to accelerate the study of the impact of post-translational modifications on protein structures and interactions (PTM-Psi) using as…
A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
Yuri Alexeev, Victor S. Batista, Nicholas Bauman +27
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owin…
Decoding the Molecular Universe -- Workshop Report
Thomas O. Metz, Joshua N. Adkins, Peter B. Armentrout +30
On August 9-10, 2023, a workshop was convened at the Pacific Northwest National Laboratory (PNNL) in Richland, WA that brought together a group of internationally recognized expert…