28 citations · 50 across the 10 of their papers we have counts for
11 papers
Grand Canonical Generators
Andreas Burger, Malte Franke, Luka Mucko +2
We introduce Grand Canonical Generators (GCG), a generative framework that extends Boltzmann generators to the grand canonical ensemble. We present two designs. The first condition…
Generative Molecular Morphing for Flexible-Size Design via Unbalanced Optimal Transport
Malte Franke, Stefan P. Schmid, Zarko Ivkovic +2
The success of generative molecular design hinges on a model's steerability toward high-reward samples. Because many molecular properties are intrinsically linked to molecular size…
Manifold Diffusion for Structure Generation of Transition Metal Complexes
Luca Schaufelberger, Kjell Jorner
Transition metal complexes are central to catalysis, drug design, and materials science, with relevant properties strongly sensitive to their three-dimensional geometry. However, t…
Constrained Flow Optimization via Sequential Fine Tuning for Molecular Design
Sven Gutjahr, Riccardo De Santi, Luca Schaufelberger +2
Adapting generative foundation models, in particular diffusion and flow models, to optimize given reward functions (e.g., binding affinity) while satisfying constraints (e.g., mole…
GEMS -- Guided Evolutionary Molecule Design for Sustainable Chemicals
Coelina Robinson, Franziska Weissbach, Kjell Jorner +2
Designing safe and sustainable chemicals is critical to combat chemical pollution in our environment. Computational and AI-assisted methods have been developed to aid de novo molec…
Bayesian Scattering: A Principled Baseline for Uncertainty on Image Data
Bernardo Fichera, Zarko Ivkovic, Kjell Jorner +2
Uncertainty quantification for image data is dominated by complex deep learning methods, yet the field lacks an interpretable, mathematically grounded baseline. We propose Bayesian…
Generating Cyclic Conformers with Flow Matching in Cremer-Pople Coordinates
Luca Schaufelberger, Aline Hartgers, Kjell Jorner
Cyclic molecules are ubiquitous across applications in chemistry and biology. Their restricted conformational flexibility provides structural pre-organization that is key to their…
Bayesian Optimization for General Reaction Conditions
Stefan P. Schmid, Ella Miray Rajaonson, Cher Tian Ser +6
General chemical reaction conditions that achieve consistently high performance across multiple substrates are important for practical applications such as library synthesis and hi…
Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions
Thijs Stuyver, Kjell Jorner, Connor Coley
Bio-orthogonal click chemistry based on [3 + 2] dipolar cycloadditions has had a profound impact on the field of biochemistry and significant effort has been devoted to identify pr…
Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation
R. A. Vargas-Hernández, K. Jorner, R. Pollice +1
Semi-empirical quantum chemistry has recently seen a renaissance with applications in high-throughput virtual screening and machine learning. The simplest semi-empirical model stil…
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
AkshatKumar Nigam, Robert Pollice, Gary Tom +5
The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the mos…