Daily Papers

Semantic image synthesis aims to generate photo realistic images given a semantic segmentation map. Despite much recent progress, training them still requires large datasets of images annotated with per-pixel label maps that are extremely tedious to obtain. To alleviate the high annotation cost, we propose a transfer method that leverages a model trained on a large source dataset to improve the learning ability on small target datasets via estimated pairwise relations between source and target classes. The class affinity matrix is introduced as a first layer to the source model to make it compatible with the target label maps, and the source model is then further finetuned for the target domain. To estimate the class affinities we consider different approaches to leverage prior knowledge: semantic segmentation on the source domain, textual label embeddings, and self-supervised vision features. We apply our approach to GAN-based and diffusion-based architectures for semantic synthesis. Our experiments show that the different ways to estimate class affinity can be effectively combined, and that our approach significantly improves over existing state-of-the-art transfer approaches for generative image models.

Powerful generative AI models of protein-ligand structure have recently been proposed, but few of these methods support both flexible protein-ligand docking and affinity estimation. Of those that do, none can directly model multiple binding ligands concurrently or have been rigorously benchmarked on pharmacologically relevant drug targets, hindering their widespread adoption in drug discovery efforts. In this work, we propose FlowDock, the first deep geometric generative model based on conditional flow matching that learns to directly map unbound (apo) structures to their bound (holo) counterparts for an arbitrary number of binding ligands. Furthermore, FlowDock provides predicted structural confidence scores and binding affinity values with each of its generated protein-ligand complex structures, enabling fast virtual screening of new (multi-ligand) drug targets. For the well-known PoseBusters Benchmark dataset, FlowDock outperforms single-sequence AlphaFold 3 with a 51% blind docking success rate using unbound (apo) protein input structures and without any information derived from multiple sequence alignments, and for the challenging new DockGen-E dataset, FlowDock outperforms single-sequence AlphaFold 3 and matches single-sequence Chai-1 for binding pocket generalization. Additionally, in the ligand category of the 16th community-wide Critical Assessment of Techniques for Structure Prediction (CASP16), FlowDock ranked among the top-5 methods for pharmacological binding affinity estimation across 140 protein-ligand complexes, demonstrating the efficacy of its learned representations in virtual screening. Source code, data, and pre-trained models are available at https://github.com/BioinfoMachineLearning/FlowDock.

Speaker diarization, the process of segmenting an audio stream or transcribed speech content into homogenous partitions based on speaker identity, plays a crucial role in the interpretation and analysis of human speech. Most existing speaker diarization systems rely exclusively on unimodal acoustic information, making the task particularly challenging due to the innate ambiguities of audio signals. Recent studies have made tremendous efforts towards audio-visual or audio-semantic modeling to enhance performance. However, even the incorporation of up to two modalities often falls short in addressing the complexities of spontaneous and unstructured conversations. To exploit more meaningful dialogue patterns, we propose a novel multimodal approach that jointly utilizes audio, visual, and semantic cues to enhance speaker diarization. Our method elegantly formulates the multimodal modeling as a constrained optimization problem. First, we build insights into the visual connections among active speakers and the semantic interactions within spoken content, thereby establishing abundant pairwise constraints. Then we introduce a joint pairwise constraint propagation algorithm to cluster speakers based on these visual and semantic constraints. This integration effectively leverages the complementary strengths of different modalities, refining the affinity estimation between individual speaker embeddings. Extensive experiments conducted on multiple multimodal datasets demonstrate that our approach consistently outperforms state-of-the-art speaker diarization methods.

3D multi-object tracking (MOT) is essential for an autonomous mobile agent to safely navigate a scene. In order to maximize the perception capabilities of the autonomous agent, we aim to develop a 3D MOT framework that fuses camera and LiDAR sensor information. Building on our prior LiDAR-only work, ShaSTA, which models shape and spatio-temporal affinities for 3D MOT, we propose a novel camera-LiDAR fusion approach for learning affinities. At its core, this work proposes a fusion technique that generates a rich sensory signal incorporating information about depth and distant objects to enhance affinity estimation for improved data association, track lifecycle management, false-positive elimination, false-negative propagation, and track confidence score refinement. Our main contributions include a novel fusion approach for combining camera and LiDAR sensory signals to learn affinities, and a first-of-its-kind multimodal sequential track confidence refinement technique that fuses 2D and 3D detections. Additionally, we perform an ablative analysis on each fusion step to demonstrate the added benefits of incorporating the camera sensor, particular for small, distant objects that tend to suffer from the depth-sensing limits and sparsity of LiDAR sensors. In sum, our technique achieves state-of-the-art performance on the nuScenes benchmark amongst multimodal 3D MOT algorithms using CenterPoint detections.

We present an approach to efficiently detect the 2D pose of multiple people in an image. The approach uses a nonparametric representation, which we refer to as Part Affinity Fields (PAFs), to learn to associate body parts with individuals in the image. The architecture encodes global context, allowing a greedy bottom-up parsing step that maintains high accuracy while achieving realtime performance, irrespective of the number of people in the image. The architecture is designed to jointly learn part locations and their association via two branches of the same sequential prediction process. Our method placed first in the inaugural COCO 2016 keypoints challenge, and significantly exceeds the previous state-of-the-art result on the MPII Multi-Person benchmark, both in performance and efficiency.

Realtime multi-person 2D pose estimation is a key component in enabling machines to have an understanding of people in images and videos. In this work, we present a realtime approach to detect the 2D pose of multiple people in an image. The proposed method uses a nonparametric representation, which we refer to as Part Affinity Fields (PAFs), to learn to associate body parts with individuals in the image. This bottom-up system achieves high accuracy and realtime performance, regardless of the number of people in the image. In previous work, PAFs and body part location estimation were refined simultaneously across training stages. We demonstrate that a PAF-only refinement rather than both PAF and body part location refinement results in a substantial increase in both runtime performance and accuracy. We also present the first combined body and foot keypoint detector, based on an internal annotated foot dataset that we have publicly released. We show that the combined detector not only reduces the inference time compared to running them sequentially, but also maintains the accuracy of each component individually. This work has culminated in the release of OpenPose, the first open-source realtime system for multi-person 2D pose detection, including body, foot, hand, and facial keypoints.

Pocket representations play a vital role in various biomedical applications, such as druggability estimation, ligand affinity prediction, and de novo drug design. While existing geometric features and pretrained representations have demonstrated promising results, they usually treat pockets independent of ligands, neglecting the fundamental interactions between them. However, the limited pocket-ligand complex structures available in the PDB database (less than 100 thousand non-redundant pairs) hampers large-scale pretraining endeavors for interaction modeling. To address this constraint, we propose a novel pocket pretraining approach that leverages knowledge from high-resolution atomic protein structures, assisted by highly effective pretrained small molecule representations. By segmenting protein structures into drug-like fragments and their corresponding pockets, we obtain a reasonable simulation of ligand-receptor interactions, resulting in the generation of over 5 million complexes. Subsequently, the pocket encoder is trained in a contrastive manner to align with the representation of pseudo-ligand furnished by some pretrained small molecule encoders. Our method, named ProFSA, achieves state-of-the-art performance across various tasks, including pocket druggability prediction, pocket matching, and ligand binding affinity prediction. Notably, ProFSA surpasses other pretraining methods by a substantial margin. Moreover, our work opens up a new avenue for mitigating the scarcity of protein-ligand complex data through the utilization of high-quality and diverse protein structure databases.