Research landscape

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doititlejournalvolumeyear
10.1021/acs.jcim.4c01754Martignac: Computational Workflows for Reproducible, Traceable, and Composable Coarse-Grained Martini SimulationsJournal of Chemical Information and Modeling642024
10.1021/acs.jpclett.4c01958Neural Thermodynamic Integration: Free Energies from Energy-Based Diffusion ModelsThe Journal of Physical Chemistry Letters152024
10.1039/D4CE00752BRobust and efficient reranking in crystal structure prediction: a data driven method for real-life moleculesCrystEngComm262024
10.1021/acs.jcim.4c01300EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine LearningJournal of Chemical Information and Modeling642024
10.1088/1361-651X/ad4d0dRoadmap on data-centric materials scienceModelling and Simulation in Materials Science and Engineering322024
10.1038/s41467-023-40663-6Data-mining unveils structure–property–activity correlation of viral infectivity enhancing self-assembling peptidesNature Communications142023
10.1021/acs.jctc.3c00201Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular DynamicsJournal of Chemical Theory and Computation192023
10.1039/D3BM00412KInverse design of viral infectivity-enhancing peptide fibrils from continuous protein-vector embeddingsBiomaterials Science112023
10.1016/j.bpj.2022.12.004Induced asymmetries in membranesBiophysical Journal1222022
10.1021/acsfoodscitech.2c00251Identifying Sequential Residue Patterns in Bitter and Umami PeptidesACS Food Science & Technology22022
10.3389/fchem.2022.982757Benchmarking coarse-grained models of organic semiconductors via deep backmappingFrontiers in Chemistry102022
10.1063/5.0104914Broad chemical transferability in structure-based coarse-grainingThe Journal of Chemical Physics1572022
10.1039/D2CB00125JCLiB – a novel cardiolipin-binder isolated <i>via</i> data-driven and <i>in vitro</i> screeningRSC Chemical Biology32022
10.1038/s41586-022-04501-xFAIR data enabling new horizons for materials researchNature6042022
10.1039/D2SC00116KData-driven discovery of cardiolipin-selective small molecules by computational active learningChemical Science132022
10.1021/acs.jpcb.1c05423Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine TrimerThe Journal of Physical Chemistry B1252021
10.1063/5.0061875Publisher’s Note: “Data-driven equation for drug–membrane permeability across drugs and membranes” [J. Chem. Phys. 154, 244114 (2021)]The Journal of Chemical Physics1552021
10.1063/5.0053931Data-driven equation for drug–membrane permeability across drugs and membranesThe Journal of Chemical Physics1542021
10.1016/j.bpj.2021.03.043Finite-size transitions in complex membranesBiophysical Journal1202021
10.1016/j.bpj.2021.04.025Computer simulations of lipid regulation by molecular semigrand canonical ensemblesBiophysical Journal1202021
10.1063/5.0042972Reweighting non-equilibrium steady-state dynamics along collective variablesThe Journal of Chemical Physics1542021
10.3390/membranes11040254The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding AffinityMembranes112021
10.1063/5.0039102Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferabilityAPL Materials92021
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Note

This represents a two-dimensional embedding of all the group’s publications, clustered in topics. Publication abstracts are lemmatized and clustered using BERTopic with a UMAP dimensionality reduction.

For a more detailed description of our research, see Topics.