Skip to content
Contact us

Scientific Publications

Find here all the research papers, publications, and preprints by Qubit Pharmaceuticals.

HMC and Underdamped Langevin United in the Unadjusted Convex Smooth Case

Published on 1 March 2025

Copy of Preprint Template (4)
_INCITE PROGRAM (6)

Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations

Submitted on 24 February 2025

_INCITE PROGRAM (2)

Non-iterative disentangled unitary coupled-cluster based on lie-algebraic structure

Published on 21 February 2025

_INCITE PROGRAM (3)

Quantum Speedup for Nonreversible Markov Chains

Submitted on 10 January 2025

_INCITE PROGRAM (7)

Velocity Jumps for Molecular Dynamics

Submitted on 19 December 2024

_INCITE PROGRAM (4)

A simple algorithm to reflect through eigenspaces of unitaries

Submitted on 12 December 2024

_INCITE PROGRAM (9)

Shortcut to chemically accurate quantum computing via density-based basis-set correction

Published on 18 November 2024 
 
scientific publications hubspot (2)

Artificial Intelligence for Quantum Computing

Submitted on 14 November 2024
 
 
Copy of Preprint Template (1)

Targeting RNA with Small Molecules using State-of-the-Art Methods Provides Highly Predictive Affinities of Riboswitch Inhibitors

Submitted on 17 October 2024
_INCITE PROGRAM (8)

The velocity jump Langevin process and its splitting scheme: long time convergence and numerical accuracy

Submitted on 11 October 2024
scientific publications hubspot

Leveraging analog quantum computing with neutral atoms for solvent configuration prediction in drug discovery

Published on 4 October 2024

Copy of Preprint Template (3)

AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: from the c-Kit Proto-oncogene to HIV-1

Submitted on 29 August 2024

Copy of Preprint Template (5)

Water–glycan interactions drive the SARS-CoV-2 spike dynamics: insights into glycan-gate control and camouflage mechanisms

Published on 23 August 2024

_INCITE PROGRAM (1)

Polylogarithmic-depth controlled-NOT gates without ancilla qubits

Published on 13 July 2024

scientific publications hubspot-1

Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment

Published on 7 July 2024

scientific publications hubspot (1)-1

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

Published on 14 June 2024

_INCITE PROGRAM

Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation

Published on 28 May 2024

scientific publications hubspot (1)

Sparse Quantum State Preparation for Strongly Correlated Systems

Published on 14 March 2024

scientific publications hubspot (2)-1

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

Published on 6 March 2024

scientific publications hubspot (3)

Enforcing Local DNA Kinks by Sequence-Selective Trisintercalating Oligopeptides of a Tricationic Porphyrin: A Polarizable Molecular Dynamics Study

Published on 13 December 2023

Copy of Preprint Template

Force-field-enhanced neural network interactions: from local equivariant embedding to atom-in-molecule properties and long-range effects

Published on 3 October 2023

NI-DUCC paper

Greedy Gradient-free Adaptive Variational Quantum Algorithms on a Noisy Intermediate Scale Quantum Computer

Submitted on 29 June 2023

scientific publications hubspot (4)

QM/AMOEBA description of properties and dynamics of embedded molecules

Published on 8 June 2023

scientific publications hubspot (5)

TREXIO: A file format and library for quantum chemistry

Submitted on 5 May 2023

_INCITE PROGRAM (5)

Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze

Submitted on 24 January 2023