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cs.LG2026
Breaking the Bottlenecks: Scalable Diffusion Models for 3D Molecular Generation
Adrita Das, Peiran Jiang, Dantong Zhu +2
Diffusion models have emerged as a powerful class of generative models for molecular design, capable of capturing complex structural distributions and achieving high fidelity in 3D…
cs.LG2025
Learning from B Cell Evolution: Adaptive Multi-Expert Diffusion for Antibody Design via Online Optimization
Hanqi Feng, Peng Qiu, Mengchun Zhang +4
Recent advances in diffusion models have shown remarkable potential for antibody design, yet existing approaches apply uniform generation strategies that cannot adapt to each antig…
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…