7 citations · 12 across the 4 of their papers we have counts for
6 papers
QALPA: Property-guided diffusion modeling for efficient exploration of chemical spaces of flexible molecules
Michael Hanna, Julian Cremer, Zekiye Erarslan +1
Exploring the chemical space of flexible molecules remains challenging because the vast number of possible compounds and conformations, together with the increasing cost and limite…
FLOWR.root: A flow matching based foundation model for joint multi-purpose structure-aware 3D ligand generation and affinity prediction
Julian Cremer, Tuan Le, Mohammad M. Ghahremanpour +3
We present FLOWR.root, an SE(3)-equivariant flow-matching model for pocket-aware 3D ligand generation with joint potency and binding affinity prediction and confidence estimation.…
Assay2Mol: large language model-based drug design using BioAssay context
Yifan Deng, Spencer S. Ericksen, Anthony Gitter
Scientific databases aggregate vast amounts of quantitative data alongside descriptive text. In biochemistry, molecule screening assays evaluate candidate molecules' functional res…
FLOWR: Flow Matching for Structure-Aware De Novo, Interaction- and Fragment-Based Ligand Generation
Julian Cremer, Ross Irwin, Alessandro Tibo +3
We introduce FLOWR, a novel structure-based framework for the generation and optimization of three-dimensional ligands. FLOWR integrates continuous and categorical flow matching wi…
PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling
Julian Cremer, Tuan Le, Frank Noé +2
The generation of ligands that both are tailored to a given protein pocket and exhibit a range of desired chemical properties is a major challenge in structure-based drug design. H…
Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation
Tuan Le, Julian Cremer, Frank Noé +2
Deep generative diffusion models are a promising avenue for 3D de novo molecular design in materials science and drug discovery. However, their utility is still limited by suboptim…