4 papers
Classification of Aortic Shape with Topographical Pair Correlation Functions
Cooper Bruno, Tiago Cecchi, Joseph A. Pugar +2
Quantitative descriptors convert high-dimensional medical images into low-dimensional features capable of differentiating organ shapes that correlate with injury or disease progres…
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…
Chemistry-Inspired Diffusion with Non-Differentiable Guidance
Yuchen Shen, Chenhao Zhang, Sijie Fu +3
Recent advances in diffusion models have shown remarkable potential in the conditional generation of novel molecules. These models can be guided in two ways: (i) explicitly, throug…
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…