223 citations · 727 across the 52 of their papers we have counts for
7 papers · 2 filters
Exploring Synthesizable Chemical Space with Iterative Pathway Refinements
Seul Lee, Karsten Kreis, Srimukh Prasad Veccham +5
A well-known pitfall of molecular generative models is that they are not guaranteed to generate synthesizable molecules. Existing solutions for this problem often struggle to effec…
Trust Region Constrained Measure Transport in Path Space for Stochastic Optimal Control and Inference
Denis Blessing, Julius Berner, Lorenz Richter +4
Solving stochastic optimal control problems with quadratic control costs can be viewed as approximating a target path space measure, e.g. via gradient-based optimization. In practi…
La-Proteina: Atomistic Protein Generation via Partially Latent Flow Matching
Tomas Geffner, Kieran Didi, Zhonglin Cao +6
Recently, many generative models for de novo protein structure design have emerged. Yet, only few tackle the difficult task of directly generating fully atomistic structures jointl…
Elucidated Rolling Diffusion Models for Probabilistic Forecasting of Complex Dynamics
Salva Rühling Cachay, Miika Aittala, Karsten Kreis +4
Diffusion models are a powerful tool for probabilistic forecasting, yet most applications in high-dimensional complex systems predict future states individually. This approach stru…
One-step Diffusion Models with -Divergence Distribution Matching
Yilun Xu, Weili Nie, Arash Vahdat
Sampling from diffusion models involves a slow iterative process that hinders their practical deployment, especially for interactive applications. To accelerate generation speed, r…
Proteina: Scaling Flow-based Protein Structure Generative Models
Tomas Geffner, Kieran Didi, Zuobai Zhang +8
Recently, diffusion- and flow-based generative models of protein structures have emerged as a powerful tool for de novo protein design. Here, we develop Proteina, a new large-scale…
GenMol: A Drug Discovery Generalist with Discrete Diffusion
Seul Lee, Karsten Kreis, Srimukh Prasad Veccham +6
Drug discovery is a complex process that involves multiple stages and tasks. However, existing molecular generative models can only tackle some of these tasks. We present Generalis…