Want to learn more about TREX? On this page, you can find our archive of informative publication materials: reports, deliverables, presentations and articles from experts within the TREX community speaking about various TREX related topics. All the public materials published by TREX partners are available on the TREX Zenodo Community.


Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene

Monika Dash, Saverio Moroni, Claudia Filippi, Anthony Scemama ARXIV

Probing anharmonic phonons by quantum correlators: A path integral approach

Tommaso Morresi, Lorenzo Paulatto, Rodolphe Vuilleumier, Michele Casula


Ab initio machine learning in chemical compound space

Bing Huang, O. Anatole von Lilienfeld ARXIV

Machine Learning of Free Energies in Chemical Compound Space Using Ensemble Representations: Reaching Experimental Uncertainty for Solvation

Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld


Elucidating atmospheric brown carbon -- Supplanting chemical intuition with exhaustive enumeration and machine learning

Enrico Tapavicza, Guido Falk von Rudorff, David O. De Haan, Mario Contin, Christian George, Matthieu Riva, O. Anatole von Lilienfeld ARXIV

Machine learning based energy-free structure predictions of molecules (closed and open-shell), transition states, and solids

Dominik Lemm, Guido Falk von Rudorff, O. Anatole von Lilienfeld ARXIV