@article{UBHD-69330205,
  author={Anelli, Andrea and Dietrich, Hanno and Ectors, Philipp and Stowasser, Frank and Bereau, Tristan and Neumann, Marcus and Ende, Joost van den},
  title={Robust and efficient reranking in crystal structure prediction},
  subtitle={a data driven method for real-life molecules},
  year={2024},
  pages={5845-5849},
  language={eng},
  issn={1466-8033},
  volume={26},
  number={41},
  note={Gesehen am 10.04.2025},
  journal={CrystEngComm},
  doi={10.1039/D4CE00752B},
}
@article{UBHD-69313247,
  author={Bauer, Stefan and Benner, Peter and Bereau, Tristan and Blum, Volker and Boley, Mario and Carbogno, Christian and Catlow, C Richard A and Dehm, Gerhard and Eibl, Sebastian and Ernstorfer, Ralph and Fekete, Ádám and Foppa, Lucas and Fratzl, Peter and Freysoldt, Christoph and Gault, Baptiste and Ghiringhelli, Luca M and Giri, Sajal K and Gladyshev, Anton and Goyal, Pawan and Hattrick-Simpers, Jason and Kabalan, Lara and Karpov, Petr and Khorrami, Mohammad S and Koch, Christoph T. and Kokott, Sebastian and Kosch, Thomas and Kowalec, Igor and Kremer, Kurt and Leitherer, Andreas and Li, Yue and Liebscher, Christian H and Logsdail, Andrew J and Lu, Zhongwei and Luong, Felix and Marek, Andreas and Merz, Florian and Mianroodi, Jaber R and Neugebauer, J{\"o}rg and Pei, Zongrui and Purcell, Thomas A R and Raabe, Dierk and Rampp, Markus and Rossi, Mariana and Rost, Jan-Michael and Saal, James and Saalmann, Ulf and Sasidhar, Kasturi Narasimha and Saxena, Alaukik and Sbailò, Luigi and Scheidgen, Markus and Schloz, Marcel and Schmidt, Daniel F and Teshuva, Simon and Trunschke, Annette and Wei, Ye and Weikum, Gerhard and Xian, R Patrick and Yao, Yi and Yin, Junqi and Zhao, Meng and Scheffler, Matthias},
  title={Roadmap on data-centric materials science},
  year={2024},
  pages={1-91},
  language={eng},
  issn={1361-651X},
  volume={32},
  note={Gesehen am 27.02.2025},
  journal={Modelling and simulation in materials science and engineering},
  doi={10.1088/1361-651X/ad4d0d},
}
@article{UBHD-69355371,
  author={Bereau, Tristan and Walter, Luis J. and Rudzinski, Joseph},
  title={Martignac},
  subtitle={computational workflows for reproducible, traceable, and composable coarse-grained Martini simulations},
  year={2024},
  pages={9413-9423},
  language={eng},
  issn={1549-960X},
  volume={64},
  number={24},
  note={Gesehen am 11.06.2025},
  journal={Journal of chemical information and modeling},
  doi={10.1021/acs.jcim.4c01754},
}
@article{UBHD-69197782,
  author={Kaygisiz, K{\"u}bra and Rauch-Wirth, Lena and Dutta, Arghya and Yu, Xiaoqing and Nagata, Yuki and Bereau, Tristan and M{\"u}nch, Jan and Synatschke, Christopher V. and Weil, Tanja},
  title={Data-mining unveils structure-property-activity correlation of viral infectivity enhancing self-assembling peptides},
  year={2023},
  pages={1-17},
  language={eng},
  issn={2041-1723},
  volume={14},
  number={Artikel-ID 5121},
  note={Gesehen am 05.04.2024},
  journal={Nature Communications},
  doi={10.1038/s41467-023-40663-6},
}
@article{UBHD-68664887,
  author={Liu, Chan and Brandenburg, Jan Gerit and Valsson, Omar and Kremer, Kurt and Bereau, Tristan},
  title={Free-energy landscape of polymer-crystal polymorphism},
  year={2020},
  pages={9683-9692},
  language={eng},
  issn={1744-6848},
  volume={16},
  number={42},
  note={Gesehen am 24.11.2020},
  journal={Soft matter},
  doi={10.1039/D0SM01342K},
}
@article{UBHD-69346944,
  author={Máté, Bálint and Fleuret, François and Bereau, Tristan},
  title={Neural thermodynamic integration},
  subtitle={free energies from energy-based diffusion models},
  year={2024},
  pages={11395-11404},
  language={eng},
  issn={1948-7185},
  volume={15},
  number={45},
  note={Online ver{\"o}ffentlicht: 6. November 2024 ; Gesehen am 21.05.2025},
  journal={The journal of physical chemistry letters},
  doi={10.1021/acs.jpclett.4c01958},
}