import {Plot as Plot} from "@mkfreeman/plot-tooltip"
  import {map as map} from "@martien/ramda"
papers_r = Object {doi: Object, title: Object, publication_date: Object, authors: Object, citation_count: Object, bib_entry: Object, abstract: Object, tldr: Object, year: Object, embedding: Object, journal.name: Object, journal.url: Object, journal.issue: Object, journal.abbreviation: Object, journal.pages: Object, journal.volume: Object, open_access.is_open_access: Object, open_access.open_access_status: Object, open_access.landing_page_url: Object, open_access.pdf_url: Object}
n_columns = 79
index_array = Array(79) [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, …]
papers = Array(79) [Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, …]
my_papers = Array(79) [Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, …]

Tristan Bereau

current
group leader

Tristan heads the group. Besides from science and data, he enjoys spending time outside and playing jazz piano.

Experience

Professor @ Uni. Heidelberg | 2023 -

Quant @ IMC Trading | 2022

Assistant Professor @ Uni. Amsterdam | 2020 - 2021

Emmy Noether group leader @ Max Planck Institute for Polymer Research | 2014 - 2019

Postdoc @ Uni. Basel | 2012 - 2013

Education

PhD, Physics, Carnegie Mellon University | 2006 - 2011

BSc, Physics, Ecole Polytechnique Fédérale de Lausanne | 2003 - 2006

Group publications

doititlejournalvolumeissuepagesyeartopic
10.1021/acs.jcim.4c01754Martignac: Computational Workflows for Reproducible, Traceable, and Composable Coarse-Grained Martini SimulationsJournal of Chemical Information and Modeling64249413-94232024
10.1021/acs.jpclett.4c01958Neural Thermodynamic Integration: Free Energies from Energy-Based Diffusion ModelsThe Journal of Physical Chemistry Letters154511395-114042024
10.1039/D4CE00752BRobust and efficient reranking in crystal structure prediction: a data driven method for real-life moleculesCrystEngComm26415845-58492024
10.1021/acs.jcim.4c01300EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine LearningJournal of Chemical Information and Modeling64155737-57382024
10.1088/1361-651X/ad4d0dRoadmap on data-centric materials scienceModelling and Simulation in Materials Science and Engineering3260633012024
10.1038/s41467-023-40663-6Data-mining unveils structure–property–activity correlation of viral infectivity enhancing self-assembling peptidesNature Communications1412023
10.1021/acs.jctc.3c00201Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular DynamicsJournal of Chemical Theory and Computation19144770-47792023
10.1039/D3BM00412KInverse design of viral infectivity-enhancing peptide fibrils from continuous protein-vector embeddingsBiomaterials Science11155251-52612023
10.1016/j.bpj.2022.12.004Induced asymmetries in membranesBiophysical Journal122112092-20982022
10.1021/acsfoodscitech.2c00251Identifying Sequential Residue Patterns in Bitter and Umami PeptidesACS Food Science & Technology2111773-17802022
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 Physics157102022
10.1039/D2CB00125JCLiB – a novel cardiolipin-binder isolated <i>via</i> data-driven and <i>in vitro</i> screeningRSC Chemical Biology37941-9542022
10.1038/s41586-022-04501-xFAIR data enabling new horizons for materials researchNature6047907635-6422022
10.1039/D2SC00116KData-driven discovery of cardiolipin-selective small molecules by computational active learningChemical Science13164498-45112022
10.1021/acs.jpcb.1c05423Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine TrimerThe Journal of Physical Chemistry B1253910928-109382021
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 Physics15532021
10.1063/5.0053931Data-driven equation for drug–membrane permeability across drugs and membranesThe Journal of Chemical Physics154242021
10.1016/j.bpj.2021.03.043Finite-size transitions in complex membranesBiophysical Journal120122436-24432021
10.1016/j.bpj.2021.04.025Computer simulations of lipid regulation by molecular semigrand canonical ensemblesBiophysical Journal120122370-23732021
10.1063/5.0042972Reweighting non-equilibrium steady-state dynamics along collective variablesThe Journal of Chemical Physics154132021
10.3390/membranes11040254The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding AffinityMembranes1142542021
10.1063/5.0039102Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferabilityAPL Materials932021

Group collaborators

collaborators = Array(310) [Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, …]
list_of_collaborators = Array(203) ["Luis J. Walter", "Joseph Rudzinski", "Bálint Máté", "François Fleuret", "Andrea Anelli", "Hanno Dietrich", "Philipp Ectors", "Frank Stowasser", "Marcus Neumann", "Joost Van Den Ende", "Ganna Gryn’Ova", "Carolin Müller", "Pascal Friederich", "Rebecca C. Wade", "Ariane Nunes-Alves", "Thereza A. Soares", "Kenneth M. Merz, Jr.", "Stefan Bauer", "Peter Benner", "Volker Blum", …]
dict_of_collaborators = Object {Luis J. Walter: Object, Joseph Rudzinski: Object, Bálint Máté: Object, François Fleuret: Object, Andrea Anelli: Object, Hanno Dietrich: Object, Philipp Ectors: Object, Frank Stowasser: Object, Marcus Neumann: Object, Joost Van Den Ende: Object, Ganna Gryn’Ova: Object, Carolin Müller: Object, Pascal Friederich: Object, Rebecca C. Wade: Object, Ariane Nunes-Alves: Object, Thereza A. Soares: Object, Kenneth M. Merz, Jr.: Object, Stefan Bauer: Object, Peter Benner: Object, Volker Blum: Object, …}
givenfamilyorcidcountrycityaffiliation
MartinAeschlimann0000-0003-3413-5029
MartinAlbrecht
VeerappanAnbazhaganInstitute for Pharmacy and Biochemistry Johannes Gutenberg University 55128 Mainz Germany
DenisAndrienko0000-0002-1541-1377DEMainzMax Planck Institute for Polymer Research
AndreaAnelli0000-0001-9230-1342CHBaselRoche
MichaelBachmann
J. WesleyBarnettDepartment of Chemical Engineering, Columbia University, New York, NY, USA.
StefanBauer
MariusBause0000-0003-4105-8906
BrianBenicewicz0000-0003-4130-1232USColumbiaUniversity of South Carolina
PeterBenner0000-0003-3362-4103DEMagdeburgOtto von Guericke Universität Magdeburg
W. F. DrewBennettUniversity of Waterloo 2 Department of Chemistry, , 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada
RüdigerBerger0000-0002-4084-0675DEMainzMax Planck Institute for Polymer Research
ConnorBilchak0000-0001-8815-1601
VolkerBlum0000-0001-8660-7230USDurhamDuke University
MarioBoley0000-0002-0704-4968AUClaytonMONASH UNIVERSITY
MischaBonn0000-0001-6851-8453
YaseminBozkurt Varolgüneş
Jan GeritBrandenburg0000-0002-9219-2948DEDarmstadtMerck KGaA
Hans-JoachimBungartz0000-0002-0171-0712
Hans-JürgenButt0000-0001-5391-2618DEMainzMax Planck Institute for Polymer Research
ChristianCarbogno0000-0003-0635-8364
C Richard ACatlow