2 papers
cs.LG2025
Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design
Amira Alakhdar, Barnabas Poczos, Newell Washburn
Developing bioactive molecules remains a central, time- and cost-heavy challenge in drug discovery, particularly for novel targets lacking structural or functional data. Pharmacoph…
physics.chem-ph2024
Diffusion Models in Drug Design
Amira Alakhdar, Barnabas Poczos, Newell Washburn
Diffusion models have emerged as powerful tools for molecular generation, particularly in the context of 3D molecular structures. Inspired by non-equilibrium statistical physics, t…