Papers & preprints
Publications A complete list of work from the lab.
2026 ▾ Preprint ChemRxiv · 2026 An Atomistic Workflow for Determining Acid-Base Prototropic Tautomer Microstate Populations J. W. Zheng, E. Heid Preprint ChemRxiv · 2026 Prediction of triplet geometries across chemical space with flow-matching based machine learning G. Giugliano, L. Galustian, M. Calvaresi, F. Zerbetto, E. Heid Digital Discovery · 2026 moTSart: accelerating automated transition state search with generative models in a low-data regime L. Galustian, J. Karwounopoulos, T. Demuth, J. De Landsheere, K. Mark, M. P.-P. Kovar, A. Zamyatin, D. Svatunek, E. Heid Journal of Chemical Theory and Computation 22, 9274 · 2026 GRACE-OFF: A Machine-Learned Interatomic Potential for Organic Liquids Using the GRACE Architecture A. K. Picha, J. Karwounopoulos, L. C. Erhard, S. Boresch, E. Heid Digital Discovery · 2026 Bridging CGR representations and language models for reaction property prediction G. Sulpizio, C. Gerhaher, E. Heid, K. Jorner Chemical Physics Reviews 7, 021310 · 2026 Toward On-the-Fly Prediction of Reaction Energetics for High-Throughput Screening J. De Landsheere, M. P.-P. Kovar, K. Mark, L. Ganser, L. Galustian, J. Karwounopoulos, C. Gerhaher, E. Heid Journal of Chemical Information and Modeling 66, 2434 · 2026 ChemTorch: A Deep Learning Framework for Benchmarking and Developing Chemical Reaction Property Prediction Models J. De Landsheere, A. Zamyatin, J. Karwounopoulos, E. Heid 2025 ▾ Preprint arXiv:2509.01543 · 2025 Feynman-Kac-Flow: Inference Steering of Conditional Flow Matching to an Energy-Tilted Posterior K. Mark, L. Galustian, M. P.-P. Kovar, E. Heid Digital Discovery 4, 3208 · 2025 Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states J. Karwounopoulos, J. De Landsheere, L. Galustian, T. Jechtl, E. Heid Digital Discovery 4, 3492 · 2025 GoFlow: efficient transition state geometry prediction with flow matching and E(3)-equivariant neural networks L. Galustian, K. Mark, J. Karwounopoulos, M. P.-P. Kovar, E. Heid The Journal of Chemical Physics 163, 104102 · 2025 The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3 N. Bučková, N. Unglert, J. Schörghuber, E. Heid, K. Berland, G. K. H. Madsen Physical Chemistry Chemical Physics 27, 9169 · 2025 From flat to stepped: Active learning frameworks for investigating local structure at copper-water interfaces J. Schörghuber, N. Bučková, E. Heid, G. K. H. Madsen Chemical Engineering Science 319, 122170 · 2025 A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: Atomic polarizabilities D. Grigorash, S. Müller, E. Heid, F. Neese, D. Liakos, C. Riplinger, M. García-Ratés, P. Paricaud, E. H. Stenby, I. Smirnova, W. Yan 2024 ▾ Digital Discovery 3, 2137 · 2024 Exploring Inhomogeneous Surfaces: Ti-rich SrTiO3 (110) Reconstructions via Active Learning R. Wanzenböck, E. Heid, M. Riva, G. Franceschi, A. M. Imre, J. Carrete, U. Diebold, G. K. H. Madsen Journal of Chemical Information and Modeling 64, 6377 · 2024 Spatially resolved uncertainties for machine learning potentials E. Heid, J. Schörghuber, R. Wanzenböck, G. K. H. Madsen Machine Learning: Science and Technology 5, 035079 · 2024 LoGAN: Local generative adversarial network for novel structure prediction P. Kovács, E. Heid, G. K. H. Madsen 2023 ▾ Journal of Chemical Information and Modeling 64, 9 · 2023 Chemprop: A Machine Learning Package for Chemical Property Prediction E. Heid, K. P. Greenman, Y. Chung, S.-C. Li, D. E. Graff, F. H. Vermeire, H. Wu, W. H. Green, C. J. McGill Chemical Science 14, 14229 · 2023 EnzymeMap: Curation, validation and data-driven prediction of enzymatic reactions E. Heid, D. Probst, W. H. Green, G. K. H. Madsen The Journal of Chemical Physics 158, 204801 · 2023 Deep Ensembles vs. Committees for Uncertainty Estimation in Neural-Network Force Fields: Comparison and Application to Active Learning J. Carrete, J. Montes-Campos, R. Wanzenböck, E. Heid, G. K. H. Madsen Journal of Chemical Information and Modeling 63, 4012 · 2023 Characterizing Uncertainty in Machine Learning for Chemistry E. Heid, C. J. McGill, F. H. Vermeire, W. H. Green 2022 ▾ Journal of the American Chemical Society 144, 22599 · 2022 Machine Learning-Guided Discovery of New Electrochemical Reactions A. Zahrt, Y. Mo, K. Nandiwale, R. Shprints, E. Heid, K. F. Jensen Journal of Chemical Information and Modeling 62, 2101 · 2022 Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction E. Heid, W. H. Green Journal of Chemical Information and Modeling 62, 1388 · 2022 On the Value of Using 3D Shape and Electrostatic Similarities in Deep Generative Methods G. Bolcato, E. Heid, J. Boström Physical Chemistry Chemical Physics 24, 15776 · 2022 Collectivity in ionic liquids: A temperature dependent, polarizable molecular dynamics study A. Szabadi, P. Honegger, F. Schöfbeck, M. Sappl, E. Heid, O. Steinhauser, C. Schröder Chemical Science 13, 6039 · 2022 Similarity based enzymatic retrosynthesis K. Sankaranarayanan, E. Heid, C. W. Coley, D. Verma, W. H. Green, K. F. Jensen Journal of Chemical Information and Modeling 62, 16 · 2022 Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications E. Heid, J. Liu, A. Aude, W. H. Green 2021 ▾ Journal of Chemical Information and Modeling 61, 4949 · 2021 EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates E. Heid, S. Goldman, K. Sankaranarayanan, C. W. Coley, C. Flamm, W. H. Green The Journal of Chemical Physics 155, 074504 · 2021 Solvation of anthraquinone and TEMPO redox-active species in acetonitrile using a polarizable force field R. Berthin, A. Serva, K. G. Reeves, E. Heid, C. Schröder, M. Salanne Chemical Science 12, 2198 · 2021 Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors Y. Guan, C. W. Coley, H. Wu, D. Ranasinghe, E. Heid, T. J. Struble, L. Pattanaik, W. H. Green, K. F. Jensen Physical Chemistry Chemical Physics 23, 1616 · 2021 The physical significance of the Kamlet–Taft π* parameter of ionic liquids N. Weiß, C. H. Schmidt, G. Thielemann, E. Heid, C. Schröder, S. Spange 2020 ▾ The Journal of Chemical Physics 152, 094105 · 2020 Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control E. Heid, S. Boresch, C. Schröder The Journal of Physical Chemistry Letters 11, 2165 · 2020 Understanding the nature of nuclear magnetic resonance relaxation by means of fast-field-cycling relaxometry and molecular dynamics simulations — The validity of relaxation models P. Honegger, V. Overbeck, A. Strate, A. Appelhagen, M. Sappl, E. Heid, C. Schröder, R. Ludwig, O. Steinhauser Physical Chemistry Chemical Physics 22, 18388 · 2020 Dielectric spectroscopy and time dependent Stokes shift: Two faces of the same coin? P. Honegger, E. Heid, C. Schröder, O. Steinhauser Annual Reports in Computational Chemistry 16, 93 · 2020 Computational solvation dynamics: Implementation, application, and validation C. Schröder, E. Heid 2019 ▾ The Journal of Chemical Physics 150, 175102 · 2019 Computational spectroscopy of trehalose, sucrose, maltose, and glucose: A comprehensive study of TDSS, NQR, NOE, and DRS E. Heid, P. Honegger, D. Braun, A. Szabadi, T. Stankovic, O. Steinhauser, C. Schröder Journal of Chemical Theory and Computation 15, 2460 · 2019 Toward prediction of electrostatic parameters for force fields that explicitly treat electronic polarization E. Heid, M. Fleck, P. Chatterjee, C. Schröder, A. D. MacKerell, Jr. RSC Advances 9, 36982 · 2019 Changes in protein hydration dynamics by encapsulation or crowding of ubiquitin: strong correlation between time-dependent Stokes shift and intermolecular nuclear Overhauser effect P. Honegger, E. Heid, S. Schmode, C. Schröder, O. Steinhauser Physical Chemistry Chemical Physics 21, 17703 · 2019 Solvation dynamics: Improved reproduction of the time-dependent Stokes shift with polarizable empirical force field chromophore models E. Heid, S. Schmode, P. Chatterjee, A. D. MacKerell, Jr., C. Schröder Physical Chemistry Chemical Physics 21, 4435 · 2019 Fundamental limitations of the time-dependent Stokes shift for investigating protein hydration dynamics E. Heid, D. Braun Physical Chemistry Chemical Physics 21, 1023 · 2019 Polarizability in ionic liquid simulations causes hidden breakdown of linear response theory E. Heid, C. Schröder 2018 ▾ The Journal of Chemical Physics 149, 044302 · 2018 Additive polarizabilities of halides in ionic liquids and organic solvents E. Heid, M. Heindl, P. Dienstl, C. Schröder Physical Chemistry Chemical Physics 20, 15106 · 2018 Langevin behavior of the dielectric decrement in ionic liquid water mixtures E. Heid, B. Docampo-Alvarez, L. M. Varela, K. Prosenz, O. Steinhauser, C. Schröder Physical Chemistry Chemical Physics 20, 5246 · 2018 Solvation dynamics in polar solvents and imidazolium ionic liquids: failure of linear response approximations E. Heid, C. Schröder Physical Chemistry Chemical Physics 20, 8554 · 2018 Evaluating excited state atomic polarizabilities of chromophores E. Heid, P. A. Hunt, C. Schröder Physical Chemistry Chemical Physics 20, 10992 · 2018 Quantum mechanical determination of atomic polarizabilities of ionic liquids E. Heid, A. Szabadi, C. Schröder 2017 ▾ The Journal of Physical Chemistry B 121, 9639 · 2017 Effect of a tertiary butyl group on polar solvation dynamics in aqueous solution: a computational approach E. Heid, C. Schröder Journal of Hazardous Materials 340, 113 · 2017 Thioglycolate-based task-specific ionic liquids: Metal extraction abilities vs acute algal toxicity S. Platzer, R. Leyma, S. Wolske, W. Kandioller, E. Heid, C. Schröder, M. Schagerl, R. Krachler, F. Jirsa, B. K. Keppler Physical Chemistry Chemical Physics 19, 10940 · 2017 On the validity of linear response approximations regarding the solvation dynamics of polyatomic solutes E. Heid, W. Moser, C. Schröder 2016 ▾ The Journal of Chemical Physics 145, 164507 · 2016 Computational solvation dynamics of oxyquinolinium betaine linked to trehalose E. Heid, C. Schröder The Journal of Chemical Physics 145, 164506 · 2016 The small impact of various partial charge distributions in ground and excited state on the computational Stokes shift of 1-methyl-6-oxyquinolinium betaine in diverse water models E. Heid, S. Harringer, C. Schröder Physical Chemistry Chemical Physics 18, 1665 · 2016 Additive polarizabilities in ionic liquids C. E. S. Bernardes, K. Shimizu, J. N. C. Lopes, P. Marquetand, E. Heid, O. Steinhauser, C. Schröder