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title: Qubit Pharmaceuticals News & Research
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Scientific Publications

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

![AI (1)](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/AI%20(1).png?width=1200&height=1200&name=AI%20(1).png "AI (1)")

## A Foundation Model for Accurate Atomistic Simulations in Drug Design

 

Published on 6 May 2025

[Read here](https://chemrxiv.org/engage/chemrxiv/article-details/6814f81f927d1c2e66badeea)

![AI](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/AI.png?width=1200&height=1200&name=AI.png "AI")

# Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals

# Submitted on 10 April 2025

[Read here](https://arxiv.org/abs/2504.07948)

![CODE](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/CODE.png?width=1200&height=1200&name=CODE.png "CODE")

## Quantum Circuits for the Metropolis-Hastings Algorithm

Submitted on 13 June 2025

[Read here](https://arxiv.org/abs/2506.11576)

## Greedy gradient-free adaptive variational quantum algorithms on a noisy intermediate scale quantum computer

Published on 28 May 2025

[Read here](https://www.nature.com/articles/s41598-025-99962-1)

![NI-DUCC paper](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/NI-DUCC%20paper.png?width=1200&height=1200&name=NI-DUCC%20paper.png "NI-DUCC paper")

![_INCITE PROGRAM-1](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/_INCITE%20PROGRAM-1.png?width=1200&height=1200&name=_INCITE%20PROGRAM-1.png "_INCITE PROGRAM-1")

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

Published on 1 May 2025

[Read here](https://blog.qubit-pharmaceuticals.com/hubfs/ansari-et-al-2025-lambda-abf-opes-faster-convergence-with-high-accuracy-in-alchemical-free-energy-calculations%20(1).pdf?hsLang=en)

## HMC and Underdamped Langevin United in the Unadjusted Convex Smooth Case

Published on 1 March 2025

[Read here](https://epubs.siam.org/doi/10.1137/23M1608963)

![_not specified](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/_not%20specified.jpg?width=1200&height=1200&name=_not%20specified.jpg "_not specified")

![_INCITE PROGRAM (2)](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/_INCITE%20PROGRAM%20(2).png?width=1200&height=1200&name=_INCITE%20PROGRAM%20(2).png "_INCITE PROGRAM (2)")

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

Published on 21 February 2025

[Read here](https://iopscience.iop.org/article/10.1088/2058-9565/adb3c5)

![_INCITE PROGRAM (3)](https://blog.qubit-pharmaceuticals.com/hubfs/_INCITE%20PROGRAM%20(3).png "_INCITE PROGRAM (3)")

# Quantum Speedup for Nonreversible Markov Chains

Submitted on 10 January 2025

[Read here](https://arxiv.org/abs/2501.05868)

![_INCITE PROGRAM (7)](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/_INCITE%20PROGRAM%20(7).png?width=1200&height=1200&name=_INCITE%20PROGRAM%20(7).png "_INCITE PROGRAM (7)")

# Velocity Jumps for Molecular Dynamics

Submitted on 19 December 2024

[Read here](https://arxiv.org/abs/2412.15073)

![_INCITE PROGRAM (4)](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/_INCITE%20PROGRAM%20(4).png?width=1200&height=1200&name=_INCITE%20PROGRAM%20(4).png "_INCITE PROGRAM (4)")

# A simple algorithm to reflect through eigenspaces of unitaries

Submitted on 12 December 2024

[Read here](https://arxiv.org/abs/2412.09320)

![_INCITE PROGRAM (9)](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/_INCITE%20PROGRAM%20(9).png?width=1200&height=1200&name=_INCITE%20PROGRAM%20(9).png "_INCITE PROGRAM (9)")

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

Published on 18 November 2024 

 

[Read here](https://www.nature.com/articles/s42004-024-01348-3)

![scientific publications hubspot (2)](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/scientific%20publications%20hubspot%20(2).png?width=1200&height=1200&name=scientific%20publications%20hubspot%20(2).png "scientific publications hubspot (2)")

# Artificial Intelligence for Quantum Computing

Submitted on 14 November 2024

 

 

[Read here](https://arxiv.org/abs/2411.09131)

![Copy of Preprint Template (1)](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/Copy%20of%20Preprint%20Template%20(1).png?width=1200&height=1200&name=Copy%20of%20Preprint%20Template%20(1).png "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

[Read here](https://chemrxiv.org/engage/chemrxiv/article-details/66e6b6bb12ff75c3a16485ed)

![_INCITE PROGRAM (8)](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/_INCITE%20PROGRAM%20(8).png?width=1200&height=1200&name=_INCITE%20PROGRAM%20(8).png "_INCITE PROGRAM (8)")

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

Submitted on 11 October 2024

[Read here](https://arxiv.org/abs/2410.08846)

![scientific publications hubspot](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/scientific%20publications%20hubspot.png?width=1200&height=1200&name=scientific%20publications%20hubspot.png "scientific publications hubspot")

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

Published on 4 October 2024

[Read here](https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.6.043020)

![Copy of Preprint Template (3)](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/Copy%20of%20Preprint%20Template%20(3).png?width=1200&height=1200&name=Copy%20of%20Preprint%20Template%20(3).png "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

[Read here](https://www.biorxiv.org/content/10.1101/2024.08.28.610081v3.article-info)

![Copy of Preprint Template (5)](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/Copy%20of%20Preprint%20Template%20(5).png?width=1200&height=1200&name=Copy%20of%20Preprint%20Template%20(5).png "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

[Read here](https://pubs.rsc.org/en/content/articlelanding/2024/sc/d4sc04364b)

![_INCITE PROGRAM (1)](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/_INCITE%20PROGRAM%20(1).png?width=1200&height=1200&name=_INCITE%20PROGRAM%20(1).png "_INCITE PROGRAM (1)")

# Polylogarithmic-depth controlled-NOT gates without ancilla qubits

# Published on 13 July 2024

[Read here](https://www.nature.com/articles/s41467-024-50065-x)

![_INCITE PROGRAM](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/_INCITE%20PROGRAM.png?width=1200&height=1200&name=_INCITE%20PROGRAM.png "_INCITE PROGRAM")

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

# Published on 28 May 2024

[Read here](https://pubs.acs.org/doi/10.1021/acs.jctc.3c01249)

![scientific publications hubspot (1)](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/scientific%20publications%20hubspot%20(1).png?width=1200&height=1200&name=scientific%20publications%20hubspot%20(1).png "scientific publications hubspot (1)")

### Sparse Quantum State Preparation for Strongly Correlated Systems

Published on 14 March 2024

[Read here](https://pubs.acs.org/doi/10.1021/acs.jpclett.3c03159)

![scientific publications hubspot (3)](https://blog.qubit-pharmaceuticals.com/hs-fs/hubfs/scientific%20publications%20hubspot%20(3).png?width=1200&height=1200&name=scientific%20publications%20hubspot%20(3).png "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

[Read here](https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.202300776)

![scientific publications hubspot (4)](https://blog.qubit-pharmaceuticals.com/hubfs/scientific%20publications%20hubspot%20(4).png "scientific publications hubspot (4)")

### QM/AMOEBA description of properties and dynamics of embedded molecules

### Published on 8 June 2023

 

[Read here](https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.1674)

![scientific publications hubspot (5)](https://blog.qubit-pharmaceuticals.com/hubfs/scientific%20publications%20hubspot%20(5).png "scientific publications hubspot (5)")

### TREXIO: A file format and library for quantum chemistry

Published on 5 May 2023

 

[Read here](https://pubs.aip.org/aip/jcp/article-abstract/158/17/174801/2888846/TREXIO-A-file-format-and-library-for-quantum?redirectedFrom=fulltext)

![_INCITE PROGRAM (5)](https://blog.qubit-pharmaceuticals.com/hubfs/_INCITE%20PROGRAM%20(5).png "_INCITE PROGRAM (5)")

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

Published on 24 January 2023 

[Read here](https://arxiv.org/abs/2301.10196)

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