Skip to content
DraconiticResearch
Search Sources API
201,818 studies31 sourcesUpdated 43 min ago
PreprintLicence not statedChemRxiv

Accelerating Proton Affinity Prediction with Multi-Fidelity Machine Learning

  • Debjyoti Bhattacharya1,2
  • Yifan Liu3,4
  • Valentino R. Cooper3,4
  • Wesley F. Reinhart1,2,5
5 affiliations
  1. 1Materials Science and Engineering
  2. 2Pennsylvania State University
  3. 3Materials Sciences and Technology Division
  4. 4Oak Ridge National Laboratory
  5. 5Institute for Computational and Data Sciences
Open at sourceDOICite

Versions

Related

  1. Accelerating Phase Prediction via CALPHAD-Informed Machine Learning and Data Augmentation
    Caroline Binde Stoco, Guillaume Deffrennes, Yannick Champion +1
    Computational Materials SciencePeer-reviewedLicence Ouverte 2.0Full text5 citedMaterials & polymersHALOpenAlex
  2. Comparative Analysis of Basic Machine Learning and Rigorous Free-Energy Calculation on Benchmarking Datasets of Protein-Ligand Binding Affinity
    Stefan J. P. Chrin, Gregory A. Landrum, Sereina Riniker
    ChemRxivPreprintLicence not statedGeneral chemistryChemRxiv
  3. Accelerating Mechanistic Understanding and Prediction of Chemical Selectivity with Foundation Machine-Learned Interatomic Potentials
    Niket Manoj, Austin Pounder, Niko Ahmed +2
    ChemRxivPreprintCC BYFull textMaterials & polymersChemRxiv
  4. HierDTA: Hierarchical Structure-Aware Representation Learning for Drug–Target Affinity Prediction
    Huangchao Xu, Baohua Zhang, Qian Liu +2
    ACS OmegaPeer-reviewedCC BY-NC-ND 4.0Full textGeneral chemistryCrossrefPMC
  5. Generative design of high-fidelity microstructures using physics-aware machine learning.
    Weijie Liao, Kaidi Li, Bin Tang +5
    Nature communicationsPeer-reviewedCC BY-NC-NDFull textMaterials & polymersEurope PMCPMC

Cite

BibTeXRIS
BibTeX
@misc{bhattacharya2026accelerating,
  title = {{Accelerating Proton Affinity Prediction with Multi-Fidelity Machine Learning}},
  author = {Debjyoti Bhattacharya and Yifan Liu and Valentino R. Cooper and Wesley F. Reinhart},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15002556/v2},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15002556/v2},
}
RIS
TY  - UNPB
TI  - Accelerating Proton Affinity Prediction with Multi-Fidelity Machine Learning
AU  - Debjyoti Bhattacharya
AU  - Yifan Liu
AU  - Valentino R. Cooper
AU  - Wesley F. Reinhart
PY  - 2026
DA  - 2026/09/10
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15002556/v2
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15002556/v2
ER  -