import {Plot} from "@mkfreeman/plot-tooltip"
import {map} from "@martien/ramda"

papers_r = FileAttachment("../data/all_papers.json").json()
n_columns = Object.entries(papers_r["doi"]).length
index_array = Array.from({length: n_columns}, (_, i) => i)
papers = map(i => map(x => x[i], papers_r), index_array)

my_papers = papers.filter(function(p) {
    return p.authors.map(a => a.full_name).includes("Tristan Bereau")
})

  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, 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, embedding.x: Object, …}

n_columns = 82

index_array = Array(82) [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, …]

papers = Array(82) [Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, …]

my_papers = Array(82) [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

X CV Github Google Scholar ORCID

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

Inputs.table(my_papers, {
    columns: [
    "doi",
    "title",
    "journal.name",
    "journal.volume",
    "journal.issue",
    "journal.pages",
    "year",
    "embedding.topic_name"
  ],
  header: {
    "journal.name": "journal",
    "journal.volume": "volume",
    "journal.issue": "issue",
    "journal.pages": "pages",
    "embedding.topic_name": "topic",
  },
  format: {
    doi: doi => htl.html`<a href=https://doi.org/${doi} target=_blank>${doi}</a>`,
    title: title => htl.html`${title}`,
    "journal.volume": volume => htl.html`<b>${volume}</b>`,
    year: year => htl.html`${year}`,
  },
  width: {
    "title": 10
  },
  layout: "auto",
})

doi	title	journal	volume	issue	pages	year	topic
10.1039/D5SC03855C	Navigating chemical space: multi-level Bayesian optimization with hierarchical coarse-graining	Chemical Science	16	35	16027-16038	2025	space \| ml \| chemical
10.1063/5.0251736	Solvation free energies from neural thermodynamic integration	The Journal of Chemical Physics	162	12		2025	dispersion \| potential \| intermolecular
10.1021/acs.jcim.4c01754	Martignac: Computational Workflows for Reproducible, Traceable, and Composable Coarse-Grained Martini Simulations	Journal of Chemical Information and Modeling	64	24	9413-9423	2024	kinetic \| model \| simulation
10.1021/acs.jpclett.4c01958	Neural Thermodynamic Integration: Free Energies from Energy-Based Diffusion Models	The Journal of Physical Chemistry Letters	15	45	11395-11404	2024	dispersion \| potential \| intermolecular
10.1039/D4CE00752B	Robust and efficient reranking in crystal structure prediction: a data driven method for real-life molecules	CrystEngComm	26	41	5845-5849	2024	space \| ml \| chemical
10.1021/acs.jcim.4c01300	EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning	Journal of Chemical Information and Modeling	64	15	5737-5738	2024	\| \|
10.1088/1361-651X/ad4d0d	Roadmap on data-centric materials science	Modelling and Simulation in Materials Science and Engineering	32	6	063301	2024	data \| science \| research
10.1038/s41597-023-02501-8	Shared metadata for data-centric materials science	Scientific Data	10	1		2023	data \| science \| research
10.1038/s41467-023-40663-6	Data-mining unveils structure–property–activity correlation of viral infectivity enhancing self-assembling peptides	Nature Communications	14	1		2023	sequence \| peptide \| growth
10.1021/acs.jctc.3c00201	Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular Dynamics	Journal of Chemical Theory and Computation	19	14	4770-4779	2023	cardiolipin \| mitochondrial \| selectivity
10.1039/D3BM00412K	Inverse design of viral infectivity-enhancing peptide fibrils from continuous protein-vector embeddings	Biomaterials Science	11	15	5251-5261	2023	sequence \| peptide \| growth
10.1016/j.bpj.2022.12.004	Induced asymmetries in membranes	Biophysical Journal	122	11	2092-2098	2022	membrane \| lipid \| asymmetry
10.1021/acsfoodscitech.2c00251	Identifying Sequential Residue Patterns in Bitter and Umami Peptides	ACS Food Science & Technology	2	11	1773-1780	2022	peptide \| folding \| insertion
10.3389/fchem.2022.982757	Benchmarking coarse-grained models of organic semiconductors via deep backmapping	Frontiers in Chemistry	10			2022	model \| cg \| coarsegrained
10.1063/5.0104914	Broad chemical transferability in structure-based coarse-graining	The Journal of Chemical Physics	157	10		2022	model \| cg \| coarsegrained
10.1039/D2CB00125J	CLiB – a novel cardiolipin-binder isolated <i>via</i> data-driven and <i>in vitro</i> screening	RSC Chemical Biology	3	7	941-954	2022	cardiolipin \| mitochondrial \| selectivity
10.1038/s41586-022-04501-x	FAIR data enabling new horizons for materials research	Nature	604	7907	635-642	2022	data \| science \| research
10.1039/D2SC00116K	Data-driven discovery of cardiolipin-selective small molecules by computational active learning	Chemical Science	13	16	4498-4511	2022	cardiolipin \| mitochondrial \| selectivity
10.1021/acs.jpcb.1c05423	Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer	The Journal of Physical Chemistry B	125	39	10928-10938	2021	twostate \| analysis \| cooperativity
10.1063/5.0061875	Publisher’s Note: “Data-driven equation for drug–membrane permeability across drugs and membranes” [J. Chem. Phys. 154, 244114 (2021)]	The Journal of Chemical Physics	155	3		2021	\| \|
10.1063/5.0053931	Data-driven equation for drug–membrane permeability across drugs and membranes	The Journal of Chemical Physics	154	24		2021	permeability \| permeation \| mean
10.1016/j.bpj.2021.03.043	Finite-size transitions in complex membranes	Biophysical Journal	120	12	2436-2443	2021	membrane \| lipid \| asymmetry
10.1016/j.bpj.2021.04.025	Computer simulations of lipid regulation by molecular semigrand canonical ensembles	Biophysical Journal	120	12	2370-2373	2021	dynamic \| chemistry \| molecular

Group collaborators

collaborators = Array.from(
    new Set(
        my_papers.flatMap(p => p.authors)
        .filter(function(a) {
            return a.full_name != "Tristan Bereau"
            }
        )
    )
)

list_of_collaborators = (
    Array.from(d3.group(collaborators, a => a.full_name).keys())
)
dict_of_collaborators = (
    collaborators.reduce(
        (acc, x) => (
            {...acc, [x.full_name]:
                {
                    "given": x.given,
                    "family": x.family,
                    "affiliation_city": x.affiliation.city,
                    "affiliation_name": x.affiliation.name,
                    "affiliation_country": x.affiliation.country,
                    "orcid": x.orcid,
                }
            }
        ),
        {}
    )
)

Inputs.table(
    list_of_collaborators.map(c => dict_of_collaborators[c]),
    {
        columns: [
            "given",
            "family",
            "orcid",
            "affiliation_country",
            "affiliation_city",
            "affiliation_name",
        ],
        header: {
            "affiliation_country": "country",
            "affiliation_city": "city",
            "affiliation_name": "affiliation",
        },
        multiple: false,
        sort: "family",
        layout: "fixed",
        format: {
            orcid: orcid =>
            htl.html`<a href=https://orcid.org/${orcid} target=_blank>${orcid}</a>`
        },
    }
)

collaborators = Array(347) [Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, Object, …]

list_of_collaborators = Array(228) ["Luis Walter", "Bálint Máté", "François Fleuret", "Joseph Rudzinski", "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 Walter: Object, Bálint Máté: Object, François Fleuret: Object, Joseph Rudzinski: 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, …}

given	▴family	orcid	country	city	affiliation
Martin	Aeschlimann	0000-0003-3413-5029
Martin	Albrecht
Veerappan	Anbazhagan				Institute for Pharmacy and Biochemistry Johannes Gutenberg University 55128 Mainz Germany
Denis	Andrienko	0000-0002-1541-1377	DE	Mainz	Max Planck Institute for Polymer Research
Andrea	Anelli	0000-0001-9230-1342	CH	Basel	Roche
Michael	Bachmann
Carsten	Baldauf	0000-0003-2637-6009
J. Wesley	Barnett				Department of Chemical Engineering, Columbia University, New York, NY, USA.
Stefan	Bauer
Marius	Bause	0000-0003-4105-8906
Brian	Benicewicz	0000-0003-4130-1232	US	Columbia	University of South Carolina
Peter	Benner	0000-0003-3362-4103	DE	Magdeburg	Otto von Guericke Universität Magdeburg
W. F. Drew	Bennett				University of Waterloo 2 Department of Chemistry, , 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada
Rüdiger	Berger	0000-0002-4084-0675	DE	Mainz	Max Planck Institute for Polymer Research
Connor	Bilchak	0000-0001-8815-1601
Volker	Blum	0000-0001-8660-7230	US	Durham	Duke University
Mario	Boley	0000-0002-0704-4968	AU	Clayton	MONASH UNIVERSITY
Mischa	Bonn	0000-0001-6851-8453	DE	Mainz	Max Planck Institute for Polymer Research
Yasemin	Bozkurt Varolgüneş
Jan Gerit	Brandenburg	0000-0002-9219-2948	DE	Darmstadt	Merck KGaA
Sandor	Brockhauser	0000-0002-9700-4803	DE	Berlin	Humboldt-Universität zu Berlin
Hans-Joachim	Bungartz	0000-0002-0171-0712
Hans-Jürgen	Butt	0000-0001-5391-2618	DE	Mainz	Max Planck Institute for Polymer Research