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Andrea Anelli
cond-mat.mtrl-sciphysics.chem-phblind testCambridge Structural Databasecrystal structure predictionlattice energypolymorphismcs.LGlipid based formulationslipids
On Valency
published · living versionsW_qjnbn88u·v1 · currentpublished
Dynamic language model representations for multi-objective reaction optimisation
with Joshua W. Sin, David Ming Segura, Bojana Ranković, Siu Lun Chau +6
1 version
Preprints & journals
13 papers in the corpus · 2018–2026Dynamic language model representations for multi-objective reaction optimisation2609.11790v1 · Joshua W. Sin, David Ming Segura, Bojana Rankovi'c et al.2026 · 0 citationsarXivon Valency
Machine Learning-Driven Prediction of Dose-Linear Pharmacokinetics: Utilizing Molecular Descriptors to Guide Formulation Strategy.42730098 · Levy, Elizabeth S, Samy, Karen E, Anelli, Andrea et al.2026 · 0 citationsACS omega. 2026;11(35):53186-53195
APPA : Agentic Preformulation Pathway Assistant2503.16698v1 · Julius Lange, Leonid Komissarov, Nicole Wyttenbach et al.2025 · 1 citationarXiv
The seventh blind test of crystal structure prediction: structure generation methods.39405196 · Hunnisett, Lily M, Nyman, Jonas, Francia, Nicholas et al.2026 · 87 citationsActa crystallographica Section B, Structural science, crystal engineering and materials. 2024
The seventh blind test of crystal structure prediction: structure ranking methods.39418598 · Hunnisett, Lily M, Francia, Nicholas, Nyman, Jonas et al.2026 · 79 citationsActa crystallographica Section B, Structural science, crystal engineering and materials. 2024
Automatic solid form classification in pharmaceutical drug development2411.03308v1 · Julius Lange, Leonid Komissarov, Rene Lang et al.2024 · 0 citationsarXiv
Geometric deep learning-guided Suzuki reaction conditions assessment for applications in medicinal chemistry.39026644 · Atz, Kenneth, Nippa, David F, Müller, Alex T et al.2025 · 11 citationsRSC medicinal chemistry. 2024;15(7):2310-2321
Comparative Analysis of Chemical Descriptors by Machine Learning Reveals Atomistic Insights into Solute-Lipid Interactions.38780534 · Lange, Justus Johann, Anelli, Andrea, Alsenz, Jochem et al.2024 · 22 citationsMolecular pharmaceutics. 2024;21(7):3343-3355
Exploring the robust extrapolation of high-dimensional machine learning potentials2112.10434v2 · Claudio Zeni, Andrea Anelli, Aldo Glielmo et al.2021 · 34 citationsPhys. Rev. B 105, 165141, 2022
Learning the electronic density of states in condensed matter2006.11803v2 · Chiheb Ben Mahmoud, Andrea Anelli, G'abor Cs'anyi et al.2020 · 144 citationsPhys. Rev. B 102, 235130 (2020)
A Bayesian approach to NMR crystal structure determination.31631196 · Engel, Edgar A, Anelli, Andrea, Hofstetter, Albert et al.2019 · 66 citationsPhysical chemistry chemical physics : PCCP. 2019;21(42):23385-23400
Mapping uncharted territory in ice from zeolite networks to ice structures.29872048 · Engel, Edgar A, Anelli, Andrea, Ceriotti, Michele et al.2018 · 79 citationsNature communications. 2018;9(1):2173
Generalized convex hull construction for materials discovery1803.01932v2 · Andrea Anelli, Edgar A. Engel, Chris J. Pickard et al.2018 · 48 citationsPhys. Rev. Materials 2, 103804 (2018)
Career total: 32 works. 13 are in this corpus.
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