Retrosynthesis prediction enhanced by in-silico reaction data augmentation

Recent advances in machine learning (ML) have expedited retrosynthesis research by assisting chemists to design experiments more efficiently. However, all ML-based methods consume substantial amounts of paired training data (i.e., chemical reaction: product-reactant(s) pair), which is costly to obtain. Moreover, companies view reaction data as a valuable asset and restrict the accessibility to researchers. These issues prevent the creation of more powerful retrosynthesis models due to their data-driven nature. As a response, we exploit easy-to-access unpaired data (i.e., one component of product-reactant(s) pair) for generating in-silico paired data to facilitate model training. Specifically, we present RetroWISE, a self-boosting framework that employs a base model inferred from real paired data to perform in-silico reaction generation and augmentation using unpaired data, ultimately leading to a superior model. On three benchmark datasets, RetroWISE achieves the best overall performance against state-of-the-art models (e.g., +8.6% top-1 accuracy on the USPTO-50K test dataset). Moreover, it consistently improves the prediction accuracy of rare transformations. These results show that Retro- WISE overcomes the training bottleneck by in-silico reactions, thereby paving the way toward more effective ML-based retrosynthesis models.

Facing the Elephant in the Room: Visual Prompt Tuning or Full Finetuning?

As the scale of vision models continues to grow, the emergence of Visual Prompt Tuning (VPT) as a parameter-efficient transfer learning technique has gained attention due to its superior performance compared to traditional full-finetuning. However, the conditions favoring VPT (the ``when") and the underlying rationale (the ``why") remain unclear. In this paper, we conduct a comprehensive analysis across 19 distinct datasets and tasks. To understand the ``when" aspect, we identify the scenarios where VPT proves favorable by two dimensions: task objectives and data distributions. We find that VPT is preferrable when there is 1) a substantial disparity between the original and the downstream task objectives (e.g., transitioning from classification to counting), or 2) a similarity in data distributions between the two tasks (e.g., both involve natural images). In exploring the ``why" dimension, our results indicate VPT's success cannot be attributed solely to overfitting and optimization considerations. The unique way VPT preserves original features and adds parameters appears to be a pivotal factor. Our study provides insights into VPT's mechanisms, and offers guidance for its optimal utilization.

DoraemonGPT: Toward Understanding Dynamic Scenes with Large Language Models

The field of AI agents is advancing at an unprecedented rate due to the capabilities of large language models (LLMs). However, LLM-driven visual agents mainly focus on solving tasks for the image modality, which limits their ability to understand the dynamic nature of the real world, making it still far from real-life applications, e.g., guiding students in laboratory experiments and identifying their mistakes. Considering the video modality better reflects the ever-changing and perceptually intensive nature of real-world scenarios, we devise DoraemonGPT, a comprehensive and conceptually elegant system driven by LLMs to handle dynamic video tasks. Given a video with a question/task, DoraemonGPT begins by converting the input video with massive content into a symbolic memory that stores \textit{task-related} attributes. This structured representation allows for spatial-temporal querying and reasoning by sub-task tools, resulting in concise and relevant intermediate results. Recognizing that LLMs have limited internal knowledge when it comes to specialized domains (e.g., analyzing the scientific principles underlying experiments), we incorporate plug-and-play tools to assess external knowledge and address tasks across different domains. Moreover, we introduce a novel LLM-driven planner based on Monte Carlo Tree Search to efficiently explore the large planning space for scheduling various tools. The planner iteratively finds feasible solutions by backpropagating the result's reward, and multiple solutions can be summarized into an improved final answer. We extensively evaluate DoraemonGPT in dynamic scenes and provide in-the-wild showcases demonstrating its ability to handle more complex questions than previous studies.

A Survey on 3D Gaussian Splatting

3D Gaussian splatting (3D GS) has recently emerged as a transformative technique in the explicit radiance field and computer graphics landscape. This innovative approach, characterized by the utilization of millions of 3D Gaussians, represents a significant departure from the neural radiance field (NeRF) methodologies, which predominantly use implicit, coordinate-based models to map spatial coordinates to pixel values. 3D GS, with its explicit scene representations and differentiable rendering algorithms, not only promises real-time rendering capabilities but also introduces unprecedented levels of control and editability. This positions 3D GS as a potential game-changer for the next generation of 3D reconstruction and representation. In the present paper, we provide the first systematic overview of the recent developments and critical contributions in the domain of 3D GS. We begin with a detailed exploration of the underlying principles and the driving forces behind the advent of 3D GS, setting the stage for understanding its significance. A focal point of our discussion is the practical applicability of 3D GS. By facilitating real-time performance, 3D GS opens up a plethora of applications, ranging from virtual reality to interactive media and beyond. This is complemented by a comparative analysis of leading 3D GS models, evaluated across various benchmark tasks to highlight their performance and practical utility. The survey concludes by identifying current challenges and suggesting potential avenues for future research in this domain. Through this survey, we aim to provide a valuable resource for both newcomers and seasoned researchers, fostering further exploration and advancement in applicable and explicit radiance field representation.

Neural-Logic Human-Object Interaction Detection

The interaction decoder utilized in prevalent Transformer-based HOI detectors typically accepts pre-composed human-object pairs as inputs. Though achieving remarkable performance, such paradigm lacks feasibility and cannot explore novel combinations over entities during decoding. We present L OGIC HOI, a new HOI detector that leverages neural-logic reasoning and Transformer to infer feasible interactions between entities. Specifically, we modify the self-attention mechanism in vanilla Transformer, enabling it to reason over the <human, action, object> triplet and constitute novel interactions. Meanwhile, such reasoning process is guided by two crucial properties for understanding HOI: affordances (the potential actions an object can facilitate) and proxemics (the spatial relations between humans and objects). We formulate these two properties in first-order logic and ground them into continuous space to constrain the learning process of our approach, leading to improved performance and zero-shot generalization capabilities. We evaluate L OGIC HOI on V-COCO and HICO-DET under both normal and zero-shot setups, achieving significant improvements over existing methods.

ClusterFormer: Clustering As A Universal Visual Learner

This paper presents CLUSTERFORMER, a universal vision model that is based on the CLUSTERing paradigm with TransFORMER. It comprises two novel designs: 1. recurrent cross-attention clustering, which reformulates the cross-attention mechanism in Transformer and enables recursive updates of cluster centers to facilitate strong representation learning; and 2. feature dispatching, which uses the updated cluster centers to redistribute image features through similarity-based metrics, resulting in a transparent pipeline. This elegant design streamlines an explainable and transferable workflow, capable of tackling heterogeneous vision tasks (i.e., image classification, object detection, and image segmentation) with varying levels of clustering granularity (i.e., image-, box-, and pixel-level). Empirical results demonstrate that CLUSTERFORMER outperforms various well-known specialized architectures, achieving 83.41% top-1 acc. over ImageNet-1K for image classification, 54.2% and 47.0% mAP over MS COCO for object detection and instance segmentation, 52.4% mIoU over ADE20K for semantic segmentation, and 55.8% PQ over COCO Panoptic for panoptic segmentation. For its efficacy, we hope our work can catalyze a paradigm shift in universal models in computer vision.

LOGICSEG: Parsing Visual Semantics with Neural Logic Learning and Reasoning

Current high-performance semantic segmentation models are purely data-driven sub-symbolic approaches and blind to the structured nature of the visual world. This is in stark contrast to human cognition which abstracts visual perceptions at multiple levels and conducts symbolic reasoning with such structured abstraction. To fill these fundamental gaps, we devise LOGICSEG, a holistic visual semantic parser that integrates neural inductive learning and logic reasoning with both rich data and symbolic knowledge. In particular, the semantic concepts of interest are structured as a hierarchy, from which a set of constraints are derived for describing the symbolic relations and formalized as first-order logic rules. After fuzzy logic-based continuous relaxation, logical formulae are grounded onto data and neural computational graphs, hence enabling logic-induced network training. During inference, logical constraints are packaged into an iterative process and injected into the network in a form of several matrix multiplications, so as to achieve hierarchy-coherent prediction with logic reasoning. These designs together make LOGICSEG a general and compact neural-logic machine that is readily integrated into existing segmentation models. Extensive experiments over four datasets with various segmentation models and backbones verify the effectiveness and generality of LOGICSEG. We believe this study opens a new avenue for visual semantic parsing.

Logic-induced Diagnostic Reasoning for Semi-supervised Semantic Segmentation

Recent advances in semi-supervised semantic segmentation have been heavily reliant on pseudo labeling to compensate for limited labeled data, disregarding the valuable relational knowledge among semantic concepts. To bridge this gap, we devise LogicDiag, a brand new neural-logic semi-supervised learning framework. Our key insight is that conflicts within pseudo labels, identified through symbolic knowledge, can serve as strong yet commonly ignored learning signals. LogicDiag resolves such conflicts via reasoning with logic-induced diagnoses, enabling the recovery of (potentially) erroneous pseudo labels, ultimately alleviating the notorious error accumulation problem. We showcase the practical application of LogicDiag in the data-hungry segmentation scenario, where we formalize the structured abstraction of semantic concepts as a set of logic rules. Extensive experiments on three standard semi-supervised semantic segmentation benchmarks demonstrate the effectiveness and generality of LogicDiag. Moreover, LogicDiag highlights the promising opportunities arising from the systematic integration of symbolic reasoning into the prevalent statistical, neural learning approaches.

Omnidirectional Information Gathering for Knowledge Transfer-based Audio-Visual Navigation

Audio-visual navigation is an audio-targeted wayfinding task where a robot agent is entailed to travel a never-before-seen 3D environment towards the sounding source. In this article, we present ORAN, an omnidirectional audio-visual navigator based on cross-task navigation skill transfer. In particular, ORAN sharpens its two basic abilities for a such challenging task, namely wayfinding and audio-visual information gathering. First, ORAN is trained with a confidence-aware cross-task policy distillation (CCPD) strategy. CCPD transfers the fundamental, point-to-point wayfinding skill that is well trained on the large-scale PointGoal task to ORAN, so as to help ORAN to better master audio-visual navigation with far fewer training samples. To improve the efficiency of knowledge transfer and address the domain gap, CCPD is made to be adaptive to the decision confidence of the teacher policy. Second, ORAN is equipped with an omnidirectional information gathering (OIG) mechanism, i.e., gleaning visual-acoustic observations from different directions before decision-making. As a result, ORAN yields more robust navigation behaviour. Taking CCPD and OIG together, ORAN significantly outperforms previous competitors. After the model ensemble, we got 1st in Soundspaces Challenge 2022, improving SPL and SR by 53% and 35% relatively.

DREAMWALKER: Mental Planning for Continuous Vision-Language Navigation

VLN-CE is a recently released embodied task, where AI agents need to navigate a freely traversable environment to reach a distant target location, given language instructions. It poses great challenges due to the huge space of possible strategies. Driven by the belief that the ability to anticipate the consequences of future actions is crucial for the emergence of intelligent and interpretable planning behavior, we propose DREAMWALKER -- a world model based VLN-CE agent. The world model is built to summarize the visual, topological, and dynamic properties of the complicated continuous environment into a discrete, structured, and compact representation. DREAMWALKER can simulate and evaluate possible plans entirely in such internal abstract world, before executing costly actions. As opposed to existing model-free VLN-CE agents simply making greedy decisions in the real world, which easily results in shortsighted behaviors, DREAMWALKER is able to make strategic planning through large amounts of ``mental experiments.'' Moreover, the imagined future scenarios reflect our agent's intention, making its decision-making process more transparent. Extensive experiments and ablation studies on VLN-CE dataset confirm the effectiveness of the proposed approach and outline fruitful directions for future work.