Text-to-image diffusion transformers learn about objects and scenes by learning to generate them, making them strong candidates for training-free zero-shot open-vocabulary semantic segmentation. State-of-the-art attribution methods score each pixel independently, comparing its features against a fixed text-derived class representation, whether as an output-space similarity or as a cross-attention weight. This discards structured signals the model itself exposes: the temporal structure of the generative trajectory, the visual appearance statistics of each concept, and the image's own pairwise feature geometry. We present MAVISEG, a training-free refinement layer that recovers these signals. Because its operators consume only a pixel-by-concept score field and a pixel feature space, MAVISEG is capture-agnostic rather than tied to one attribution method. Across six benchmarks it achieves the strongest overall results among training-free methods, including the best mIoU on every benchmark. Interestingly, gains are largest where the initial capture is weakest, and individual operators contribute depending on the noise in the field they refine. Our results indicate that diffusion transformers carry more concept-level information than current attribution methods recover, and that much of it is lost on the way to the mask rather than absent from the model.
Rajatsubhra Chakraborty, Xujun Che, Ritabrata Chakraborty et al.· 0 citations
Untargeted tandem mass spectrometry (MS/MS) detects thousands of small molecules per biological sample, yet most go unidentified because they are absent from spectral libraries. These uncharacterized metabolites and natural products are precisely the compounds that matter for drug discovery, biomarker research, and exposomics. Computational de novo structure elucidation could close this gap, but almost all state-of-the-art methods assume the ground-truth molecular formula is known, an oracle that does not exist for genuinely novel compounds and is itself predicted with substantial error. We present MARLIN, a de novo method that elucidates structures directly from a spectrum with no molecular formula at any stage. A self-supervised encoder predicts a molecular fingerprint from the raw peaks, and a block-diffusion language model generates candidate structures conditioned only on the fingerprint and the instrument-measured precursor mass. A provably safe mass-shell constraint keeps every candidate consistent with the measured mass without fixing the atom inventory, and candidates are accepted by exact parts-per-million mass agreement. A symmetric noise objective absorbs encoder error, and a candidate-diversity mechanism keeps the candidates from collapsing to a single structure. On the NPLIB1 benchmark, MARLIN is the strongest method evaluated without a ground-truth formula across exact-match accuracy, structural distance, and fingerprint similarity, and it recovers the correct molecular formula as a byproduct about as often as a dedicated predictor without ever using one. MARLIN enables reliable de novo structure elucidation in the realistic discovery regime where the molecular formula is unavailable.