51 citations · 65 across the 23 of their papers we have counts for
9 papers · 1 filter
FlashCart: Fast Cartesian Tensor Products for Equivariant Interatomic Potentials
Viktor Zaverkin, Payman Goodarzi, Sergey V. Sukhomlinov +4
Machine-learned interatomic potentials extend atomistic simulations beyond the length- and timescales accessible to electronic-structure methods. However, the computational cost of…
GLASS: Global Latent Aggregation with Slot-based Set Decoding for Scalable All-Atom Crystal Generation
Hendrik Kraß, Seyed Mohamad Moosavi, Mathias Niepert
Generative models for crystals enable the discovery of novel structures, but scaling all-atom generation to larger systems such as metal--organic frameworks remains challenging. We…
Curvature-Aware Flow Matching for Molecular Structure Generation
Samir Darouich, Juliane Geisler, Jacob W. Toney +4
Generative models produce three-dimensional molecular structures with high geometric accuracy, yet they are trained on distributions of atomic coordinates without explicit access t…
Self-Improving VLA Policies: Selected Diffusion Noise for Spurious-Robust Action Smoothing
Duc Minh Nguyen, Bao-Ngoc Dao, Tung M. Luu +15
Diffusion-based Vision-Language-Action (VLA) policies enable strong generalization in robotic manipulation, but remain sensitive to spurious visual correlations and noisy action ge…
Protein Fold Classification at Scale: Benchmarking and Pretraining
Dexiong Chen, Andrei Manolache, Mathias Niepert +1
Classifying protein topology is essential for deciphering biological function, but progress is held back by the lack of large-scale benchmarks that avoid duplicates and by models t…
SparseSAM: Structured Sparsification of Activations in Segment Anything Models
Hoai-Chau Tran, Chi H. Nguyen, Duy M. H. Nguyen +3
The Segment Anything Model (SAM) achieves strong open-vocabulary segmentation, but its ViT-based image encoders dominate inference latency and memory. Existing activation compressi…
Logical Guidance for the Exact Composition of Diffusion Models
Francesco Alesiani, Jonathan Warrell, Tanja Bien +3
We propose LOGDIFF (Logical Guidance for the Exact Composition of Diffusion Models), a guidance framework for diffusion models that enables principled constrained generation with c…
StructSAM: Structure- and Spectrum-Preserving Token Merging for Segment Anything Models
Duy M. H. Nguyen, Tuan A. Tran, Duong Nguyen +17
Recent token merging techniques for Vision Transformers (ViTs) provide substantial speedups by reducing the number of tokens processed by self-attention, often without retraining.…
Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry
Samir Darouich, Jacob W. Toney, Weiliang Luo +3
Transition states (TSs) govern the rates and outcomes of chemical reactions, making their accurate prediction a central challenge in computational chemistry. Although recent machin…