SchNet: A continuous-filter convolutional neural network for modeling quantum interactions. - Kristof Schütt; Pieter-Jan Kindermans; Huziel Enoc Sauceda Felix; Stefan Chmiela; Alexandre Tkatchenko; Klaus-Robert Müller (NIPS, 2017)

sGDML: Constructing accurate and data efficient molecular force fields using machine learning. - Stefan Chmiela; Huziel Enoc Sauceda Felix; Igor Poltavsky; Klaus-Robert Müller; Alexandre Tkatchenko (Comput. Phys. Commun., 2019)

SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects. - Oliver T. Unke; Stefan Chmiela; Michael Gastegger; Kristof T. Schütt; Huziel E. Sauceda; Klaus-Robert Müller (CoRR, 2021)

Detect the Interactions that Matter in Matter: Geometric Attention for Many-Body Systems. - J. Thorben Frank; Stefan Chmiela (CoRR, 2021)

BIGDML: Towards Exact Machine Learning Force Fields for Materials. - Huziel E. Sauceda; Luis E. Gálvez-González; Stefan Chmiela; Lauro Oliver Paz-Borbón; Klaus-Robert Müller; Alexandre Tkatchenko (CoRR, 2021)

Algorithmic Differentiation for Automatized Modelling of Machine Learned Force Fields. - Niklas Frederik Schmitz; Klaus-Robert Müller; Stefan Chmiela (CoRR, 2022)

Reconstructing Kernel-based Machine Learning Force Fields with Super-linear Convergence. - Stefan Blücher; Klaus-Robert Müller; Stefan Chmiela (CoRR, 2022)

From Peptides to Nanostructures: A Euclidean Transformer for Fast and Stable Machine Learned Force Fields. - J. Thorben Frank; Oliver T. Unke; Klaus-Robert Müller; Stefan Chmiela (CoRR, 2023)

Local Function Complexity for Active Learning via Mixture of Gaussian Processes. - Danny Panknin; Stefan Chmiela; Klaus-Robert Müller; Shinichi Nakajima (Trans. Mach. Learn. Res., 2023)

Euclidean Fast Attention: Machine Learning Global Atomic Representations at Linear Cost. - J. Thorben Frank; Stefan Chmiela; Klaus-Robert Müller; Oliver T. Unke (CoRR, 2024)

Sampling 3D Molecular Conformers with Diffusion Transformers. - J. Thorben Frank; Winfried Ripken; Gregor Lied; Klaus-Robert Müller; Oliver T. Unke; Stefan Chmiela (CoRR, 2025)