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Dec 8

Open-vocabulary Semantic Segmentation with Frozen Vision-Language Models

When trained at a sufficient scale, self-supervised learning has exhibited a notable ability to solve a wide range of visual or language understanding tasks. In this paper, we investigate simple, yet effective approaches for adapting the pre-trained foundation models to the downstream task of interest, namely, open-vocabulary semantic segmentation. To this end, we make the following contributions: (i) we introduce Fusioner, with a lightweight, transformer-based fusion module, that pairs the frozen visual representation with language concept through a handful of image segmentation data. As a consequence, the model gains the capability of zero-shot transfer to segment novel categories; (ii) without loss of generality, we experiment on a broad range of self-supervised models that have been pre-trained with different schemes, e.g. visual-only models (MoCo v3, DINO), language-only models (BERT), visual-language model (CLIP), and show that, the proposed fusion approach is effective to any pair of visual and language models, even those pre-trained on a corpus of uni-modal data; (iii) we conduct thorough ablation studies to analyze the critical components in our proposed Fusioner, while evaluating on standard benchmarks, e.g. PASCAL-5i and COCO-20i , it surpasses existing state-of-the-art models by a large margin, despite only being trained on frozen visual and language features; (iv) to measure the model's robustness on learning visual-language correspondence, we further evaluate on synthetic dataset, named Mosaic-4, where images are constructed by mosaicking the samples from FSS-1000. Fusioner demonstrates superior performance over previous models.

  • 5 authors
·
Oct 26, 2022

Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks

Structure-Based molecule optimization (SBMO) aims to optimize molecules with both continuous coordinates and discrete types against protein targets. A promising direction is to exert gradient guidance on generative models given its remarkable success in images, but it is challenging to guide discrete data and risks inconsistencies between modalities. To this end, we leverage a continuous and differentiable space derived through Bayesian inference, presenting Molecule Joint Optimization (MolJO), the gradient-based SBMO framework that facilitates joint guidance signals across different modalities while preserving SE(3)-equivariance. We introduce a novel backward correction strategy that optimizes within a sliding window of the past histories, allowing for a seamless trade-off between explore-and-exploit during optimization. MolJO achieves state-of-the-art performance on CrossDocked2020 benchmark (Success Rate 51.3%, Vina Dock -9.05 and SA 0.78), more than 4x improvement in Success Rate compared to the gradient-based counterpart, and 2x "Me-Better" Ratio as much as 3D baselines. Furthermore, we extend MolJO to a wide range of optimization settings, including multi-objective optimization and challenging tasks in drug design such as R-group optimization and scaffold hopping, further underscoring its versatility. Code is available at https://github.com/AlgoMole/MolCRAFT.

  • 10 authors
·
Nov 20, 2024