Kjell Jorner
Assistant Professor
Leads the Digital Chemistry Laboratory, developing physics-augmented machine learning and generative models for molecular and catalyst design.
Kjell Jorner's lab at ETH Zurich works on proteins, drugs & materials, physics, climate & scientific computing and generative & foundation models. 26 papers since 2023, 1 at top venues, mostly Journal of Chemical Information and Modeling and NeurIPS. 10 PhD students.
At a glance
- papers, 2023–2026
- 7/ year
- at T1 venues
- 4%
- PhD students
- 10
- MS students
- 0
- alumni listed
- —
Papers by yearfrom the lab homepage, 2023–2026
- 8 papers2026 · T1 0 · collecting
- 8 papers2025 · T1 0
- 4 papers2024 · T1 0
- 6 papers2023 · T1 1
T1 venuesOtherVenues: Journal of Chemical Information and Modeling, NeurIPS
Research focuspaper titles that use each topic's words
- Proteins, drugs & materials7 papers
- molecular5 papers
- chemistry4 papers
- Generative & foundation models1 paper
- Physics, climate & scientific computing0 papers
Paper list
From the lab homepage.
20268 papers
- Journal of the American Chemical SocietyBoosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence (opens in a new tab)
- Digital DiscoveryBridging CGR representations and language models for reaction property prediction (opens in a new tab)
- ACS CatalysisCost-Effective Quantum-Mechanical Workflows for Molecular Machine Learning (opens in a new tab)
- ChimiaGeneral Reaction Conditions via Data-driven Optimisation (opens in a new tab)
- Digital DiscoveryGenerating cyclic conformers with flow matching in Cremer–Pople coordinates (opens in a new tab)
- Environmental Science and Technology LettersHazard Assessment of Antioxidants as Contaminants of Concern (opens in a new tab)
- Journal of the American Chemical SocietyInverse Molecular Design for the Discovery of Organic Energy Transfer Photocatalysts: Bridging Global and Local Chemical Space Exploration (opens in a new tab)
- Journal of Chemical Information and ModelingRapid Generation of Transition-State Conformer Ensembles via Constrained Distance Geometry (opens in a new tab)
20258 papers
- Chemical ScienceA borindolizine platform for the design of fluorophores with tunable emissions (opens in a new tab)
- Journal of the American Chemical SocietyBulky Phosphine Ligands Promote Palladium-Catalyzed Protodeboronation (opens in a new tab)
- Chemical ScienceComputational tools for the prediction of site- and regioselectivity of organic reactions (opens in a new tab)
- ChimiaEducating Future Chemists in the Age of AI: A Digital Chemistry Course (opens in a new tab)
- Angewandte Chemie International EditionInverse Design of Singlet-Fission Materials with Uncertainty-Controlled Genetic Optimization (opens in a new tab)
- Angewandte Chemie International EditionPredicting Reaction Feasibility and Selectivity of Aromatic C─H Thianthrenation with a QM–ML Hybrid Approach (opens in a new tab)
- ACS CatalysisSPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic Data (opens in a new tab)
- Pnas NexusStereochemistry-aware string-based molecular generation (opens in a new tab)
20244 papers
- Beilstein Journal of Organic ChemistryCatalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis (opens in a new tab)
- ChemChemical education in digital chemistry (opens in a new tab)
- ACS Applied Materials and InterfacesComputational Investigations of the Detailed Mechanism of Reverse Intersystem Crossing in Inverted Singlet-Triplet Gap Molecules (opens in a new tab)
- Journal of Physical Chemistry AUltrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method (opens in a new tab)
20236 papers
- Nature Computational ScienceFast evaluation of the adsorption energy of organic molecules on metals via graph neural networks (opens in a new tab)
- Journal of Chemical PhysicsInverse molecular design and parameter optimization with Hückel theory using automatic differentiation (opens in a new tab)
- ChimiaPutting Chemical Knowledge to Work in Machine Learning for Reactivity (opens in a new tab)
- Scientific DataReaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions (opens in a new tab)
- Journal of Physical Organic ChemistryRevisiting the superaromatic stabilization energy as a local aromaticity index for excited states (opens in a new tab)
- NeurIPS (T1)TARTARUS: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
Where alumni went
Alumni are not listed on the lab homepage.
Apply to ETH ZurichRolling
Not announced yet
Computer Science Doctorate (D-INFK)
- Round
- Rolling (no deadline)
- Opens
- —
- GRE
- See program page
- English
- Proficiency in written and spoken English
- Fee
- See program page
Confirmed on the program page.
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Data
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