Julian Cremer — accepted AI-conference papers

2026

Learning Compressed Shape-Aware Molecular Representations for Virtual Screening

Robin Winter, Julian Cremer, Djork-Arné Clevert

ICML 2026poster

Virtual screening of billion-scale molecular libraries based on 3D shape similarity remains computationally prohibitive, requiring expensive conformational sampling and alignment, as done by established tools like *ROCS*. Here, we introduce *SAND* (**S**hape-**A**ware **N**eural **D**escriptor), a m…

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2024

Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation

Tuan Le, Julian Cremer, Frank Noe, Djork-Arné Clevert, Kristof T Schütt

ICLR 2024poster

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 suboptimal performance on large molecular structures and limited training data. To address this gap, we explore the design space…

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