Publications
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| Title | authors | Description | Date |
|---|---|---|---|
| Neural Thermodynamic Integration: Free Energies from Energy-Based Diffusion Models | Máté, Fleuret, Bereau | J. Phys. Chem. Lett. None (2024) | 2024-11-06 |
| Robust and efficient reranking in crystal structure prediction: a data driven method for real-life molecules | Anelli, Dietrich, Ectors, Stowasser, Bereau, Neumann, Van Den Ende | CrystEngComm 26 (2024) | 2024-10-04 |
| EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning | Gryn’Ova, Bereau, Müller, Friederich, Wade, Nunes-Alves, Soares, Merz, Jr. | J. Chem. Inf. Model. 64 (2024) | 2024-08-12 |
| Roadmap on data-centric materials science | Bauer, Benner, Bereau, Blum, Boley, Carbogno, Catlow, Dehm, Eibl, Ernstorfer, Fekete, Foppa, Fratzl, Freysoldt, Gault, Ghiringhelli, Giri, Gladyshev, Goyal, Hattrick-Simpers, Kabalan, Karpov, Khorrami, Koch, Kokott, Kosch, Kowalec, Kremer, Leitherer, Li, Liebscher, Logsdail, Lu, Luong, Marek, Merz, R. Mianroodi, Neugebauer, Pei, Purcell, Raabe, Rampp, Rossi, Rost, Saal, Saalmann, Sasidhar, Saxena, Sbailò, Scheidgen, Schloz, Schmidt, Teshuva, Trunschke, Wei, Weikum, Xian, Yao, Yin, Zhao, Scheffler | Modelling Simul. Mater. Sci. Eng. 32 (2024) | 2024-05-17 |
| Shared metadata for data-centric materials science | Ghiringhelli, Baldauf, Bereau, Brockhauser, Carbogno, Chamanara, Cozzini, Curtarolo, Draxl, Dwaraknath, Fekete, Kermode, Koch, Kühbach, Ladines, Lambrix, Himmer, Levchenko, Oliveira, Michalchuk, Miller, Onat, Pavone, Pizzi, Regler, Rignanese, Schaarschmidt, Scheidgen, Schneidewind, Sheveleva, Su, Usvyat, Valsson, Wöll, Scheffler | Sci Data 10 (2023) | 2023-09-14 |
| Data-mining unveils structure–property–activity correlation of viral infectivity enhancing self-assembling peptides | Kaygisiz, Rauch-Wirth, Dutta, Yu, Nagata, Bereau, Münch, Synatschke, Weil | Nat Commun 14 (2023) | 2023-08-23 |
| Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular Dynamics | Mohr, Van Der Mast, Bereau | J. Chem. Theory Comput. None (2023) | 2023-07-03 |
| Inverse design of viral infectivity-enhancing peptide fibrils from continuous protein-vector embeddings | Kaygisiz, Dutta, Rauch-Wirth, Synatschke, Münch, Bereau, Weil | Biomater. Sci. None (2023) | 2023-06-15 |
| Induced asymmetries in membranes | Girard, Bereau | Biophysical Journal 122 (2022) | 2022-12-06 |
| Identifying Sequential Residue Patterns in Bitter and Umami Peptides | Dutta, Bereau, Vilgis | ACS Food Sci. Technol. 2 (2022) | 2022-11-09 |
| Benchmarking coarse-grained models of organic semiconductors via deep backmapping | Stieffenhofer, Scherer, May, Bereau, Andrienko | Front. Chem. 10 (2022) | 2022-09-09 |
| Broad chemical transferability in structure-based coarse-graining | Kanekal, Rudzinski, Bereau | J. Chem. Phys. 157 (2022) | 2022-08-12 |
| CLiB – a novel cardiolipin-binder isolated via data-driven and in vitro screening | Kleinwächter, Mohr, Joppe, Hellmann, Bereau, Osiewacz, Schneider | RSC Chem. Biol. 3 (2022) | 2022-06-10 |
| FAIR data enabling new horizons for materials research | Scheffler, Aeschlimann, Albrecht, Bereau, Bungartz, Felser, Greiner, Groß-Klußmann, Koch, Kremer, Nagel, Scheidgen, Wöll, Draxl | Nature 604 (2022) | 2022-04-27 |
| Data-driven discovery of cardiolipin-selective small molecules by computational active learning | Mohr, Shmilovich, Kleinwächter, Schneider, Ferguson, Bereau | Chem. Sci. 13 (2022) | 2022-03-02 |
| Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer | Mondal, Cazade, Das, Bereau, Meuwly | J. Phys. Chem. B 125 (2021) | 2021-09-24 |
| Publisher’s Note: “Data-driven equation for drug–membrane permeability across drugs and membranes” [J. Chem. Phys. 154, 244114 (2021)] | Dutta, Vreeken, Ghiringhelli, Bereau | The Journal of Chemical Physics 155 (2021) | 2021-07-19 |
| Data-driven equation for drug–membrane permeability across drugs and membranes | Dutta, Vreeken, Ghiringhelli, Bereau | The Journal of Chemical Physics 154 (2021) | 2021-06-29 |
| Finite-size transitions in complex membranes | Girard, Bereau | Biophysical Journal 120 (2021) | 2021-05-04 |
| Computer simulations of lipid regulation by molecular semigrand canonical ensembles | Girard, Bereau | Biophysical Journal 120 (2021) | 2021-05-01 |
| Reweighting non-equilibrium steady-state dynamics along collective variables | Bause, Bereau | J. Chem. Phys. 154 (2021) | 2021-04-01 |
| The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding Affinity | Kleinwächter, Pannwitt, Centi, Hellmann, Thines, Bereau, Schneider | Membranes 11 (2021) | 2021-03-31 |
| Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability | Stieffenhofer, Bereau, Wand | APL Materials 9 (2021) | 2021-03-12 |
| Dynamical properties across different coarse-grained models for ionic liquids | Rudzinski, Kloth, Wörner, Pal, Kremer, Bereau, Vogel | J. Phys.: Condens. Matter 33 (2021) | 2021-02-16 |
| Coarse-grained conformational surface hopping: Methodology and transferability | Rudzinski, Bereau | The Journal of Chemical Physics 153 (2020) | 2020-12-04 |
| Computational compound screening of biomolecules and soft materials by molecular simulations | Bereau | Modelling Simul. Mater. Sci. Eng. 29 (2020) | 2020-12-03 |
| Adversarial reverse mapping of equilibrated condensed-phase molecular structures | Stieffenhofer, Wand, Bereau | Mach. Learn.: Sci. Technol. 1 (2020) | 2020-09-09 |
| Free-energy landscape of polymer-crystal polymorphism | Liu, Brandenburg, Valsson, Kremer, Bereau | Soft Matter 16 (2020) | 2020-09-03 |
| Regulating Lipid Composition Rationalizes Acyl Tail Saturation Homeostasis in Ectotherms | Girard, Bereau | Biophysical Journal 119 (2020) | 2020-08-06 |
| Hydration free energies from kernel-based machine learning: Compound-database bias | Rauer, Bereau | The Journal of Chemical Physics 153 (2020) | 2020-07-01 |