Sandström, Hilda; Izquierdo-Ruiz, Fernando; Cappelletti, Marco; Dogan, Rana; Sharma, Siddhant; Bailey, Clara; Rahm, Martin
A Thermodynamic Landscape of Hydrogen Cyanide-Derived Molecules and Polymers
ACS Earth and Space Chemistry
2024
8
6
1272-1280

Klami, Arto;Damoulas, Theo;Engkvist, Ola;Rinke, Patrick;Kaski, Samuel
Virtual laboratories: transforming research with AI
Data-Centric Engineering 2024-08
2024
5

Julien Martinelli, Ayush Bharti, Armi Tiihonen, S. T. John, Louis Filstroff, Sabina J. Sloman, Patrick Rinke, Samuel Kaski
Learning relevant contextual variables within Bayesian optimization
Proceedings of Machine Learning Research 2024
2024

Li, Jingrui;Pan, Fang;Zhang, Guo‐Xu;Liu, Zenghui;Dong, Hua;Wang, Dawei;Jiang, Zhuangde;Ren, Wei;Ye, Zuo‐Guang;Todorović, Milica;Rinke, Patrick
Structural Disorder by Octahedral Tilting in Inorganic Halide Perovskites: New Insight with Bayesian Optimization
Small Structures 2024-11
2024
5
11

Diment, Daryna;Löfgren, Joakim;Alopaeus, Marie;Stosiek, Matthias;Cho, MiJung;Xu, Chunlin;Hummel, Michael;Rigo, Davide;Rinke, Patrick;Balakshin, Mikhail
Enhancing Lignin‐Carbohydrate Complexes Production and Properties With Machine Learning
ChemSusChem 2024-12
2024

Diment D;Löfgren J;Alopaeus M;Stosiek M;Cho M;Xu C;Michael Hummel;Davide Rigo;Patrick Rinke;Mikhail Balakshin
AI-guided biorefinery optimization for the production of lignin-carbohydrate complexes with tailored properties
ChemRxiv. 2024-12
2024

Härkönen, Ville J.;Rossi, Tuomas P.;Kuisma, Mikael;Rinke, Patrick;Chen, Xi
Enhancement of molecular circular dichroism with silver nanoparticles
Physical Review B 2024-09
2024
110
11

Azizi, Maryam;Wilhelm, Jan;Golze, Dorothea;Delesma, Francisco A.;Panadés-Barrueta, Ramón L.;Rinke, Patrick;Giantomassi, Matteo;Gonze, Xavier
Validation of the GreenX library time-frequency component for efficient GW and RPA calculations
Physical Review B 2024-06
2024
109
24

Delesma, Francisco A.;Leucke, Moritz;Golze, Dorothea;Rinke, Patrick
Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework
The Journal of Chemical Physics 2024-01
2024
160
2

Sandström, Hilda;Rissanen, Matti;Rousu, Juho;Rinke, Patrick
Data‐Driven Compound Identification in Atmospheric Mass Spectrometry
Advanced Science 2024-02
2024
02