Text-Guided Multi-Property Molecular Optimization with a Diffusion Language Model

Molecular optimization (MO) is a crucial stage in drug discovery in which task-oriented generated molecules are optimized to meet practical industrial requirements. Existing mainstream MO approaches primarily utilize external property predictors to guide iterative property optimization. However, learning all molecular samples in the vast chemical space is unrealistic for predictors. As a result, errors and noise are inevitably introduced during property prediction due to the nature of approximation. This leads to discrepancy accumulation, generalization reduction and suboptimal molecular candidates. In this paper, we propose a text-guided multi-property molecular optimization method utilizing transformer-based diffusion language model (TransDLM). TransDLM leverages standardized chemical nomenclature as semantic representations of molecules and implicitly embeds property requirements into textual descriptions, thereby preventing error propagation during diffusion process. Guided by physically and chemically detailed textual descriptions, TransDLM samples and optimizes encoded source molecules, retaining core scaffolds of source molecules and ensuring structural similarities. Moreover, TransDLM enables simultaneous sampling of multiple molecules, making it ideal for scalable, efficient large-scale optimization through distributed computation on web platforms. Furthermore, our approach surpasses state-of-the-art methods in optimizing molecular structural similarity and enhancing chemical properties on the benchmark dataset. The code is available at: https://anonymous.4open.science/r/TransDLM-A901.

Offline Signature Verification Based on Feature Disentangling Aided Variational Autoencoder

Offline handwritten signature verification systems are used to verify the identity of individuals, through recognizing their handwritten signature image as genuine signatures or forgeries. The main tasks of signature verification systems include extracting features from signature images and training a classifier for classification. The challenges of these tasks are twofold. First, genuine signatures and skilled forgeries are highly similar in their appearances, resulting in a small inter-class distance. Second, the instances of skilled forgeries are often unavailable, when signature verification models are being trained. To tackle these problems, this paper proposes a new signature verification method. It is the first model that employs a variational autoencoder (VAE) to extract features directly from signature images. To make the features more discriminative, it improves the traditional VAEs by introducing a new loss function for feature disentangling. In addition, it relies on SVM (Support Vector Machine) for classification according to the extracted features. Extensive experiments are conducted on two public datasets: MCYT-75 and GPDS-synthetic where the proposed method significantly outperformed $13$ representative offline signature verification methods. The achieved improvement in distinctive datasets indicates the robustness and great potential of the developed system in real application.

ZeroMamba: Exploring Visual State Space Model for Zero-Shot Learning

Zero-shot learning (ZSL) aims to recognize unseen classes by transferring semantic knowledge from seen classes to unseen ones, guided by semantic information. To this end, existing works have demonstrated remarkable performance by utilizing global visual features from Convolutional Neural Networks (CNNs) or Vision Transformers (ViTs) for visual-semantic interactions. Due to the limited receptive fields of CNNs and the quadratic complexity of ViTs, however, these visual backbones achieve suboptimal visual-semantic interactions. In this paper, motivated by the visual state space model (i.e., Vision Mamba), which is capable of capturing long-range dependencies and modeling complex visual dynamics, we propose a parameter-efficient ZSL framework called ZeroMamba to advance ZSL. Our ZeroMamba comprises three key components: Semantic-aware Local Projection (SLP), Global Representation Learning (GRL), and Semantic Fusion (SeF). Specifically, SLP integrates semantic embeddings to map visual features to local semantic-related representations, while GRL encourages the model to learn global semantic representations. SeF combines these two semantic representations to enhance the discriminability of semantic features. We incorporate these designs into Vision Mamba, forming an end-to-end ZSL framework. As a result, the learned semantic representations are better suited for classification. Through extensive experiments on four prominent ZSL benchmarks, ZeroMamba demonstrates superior performance, significantly outperforming the state-of-the-art (i.e., CNN-based and ViT-based) methods under both conventional ZSL (CZSL) and generalized ZSL (GZSL) settings. Code is available at: https://anonymous.4open.science/r/ZeroMamba.

Fragment-Masked Molecular Optimization

Molecular optimization is a crucial aspect of drug discovery, aimed at refining molecular structures to enhance drug efficacy and minimize side effects, ultimately accelerating the overall drug development process. Many target-based molecular optimization methods have been proposed, significantly advancing drug discovery. These methods primarily on understanding the specific drug target structures or their hypothesized roles in combating diseases. However, challenges such as a limited number of available targets and a difficulty capturing clear structures hinder innovative drug development. In contrast, phenotypic drug discovery (PDD) does not depend on clear target structures and can identify hits with novel and unbiased polypharmacology signatures. As a result, PDD-based molecular optimization can reduce potential safety risks while optimizing phenotypic activity, thereby increasing the likelihood of clinical success. Therefore, we propose a fragment-masked molecular optimization method based on PDD (FMOP). FMOP employs a regression-free diffusion model to conditionally optimize the molecular masked regions without training, effectively generating new molecules with similar scaffolds. On the large-scale drug response dataset GDSCv2, we optimize the potential molecules across all 945 cell lines. The overall experiments demonstrate that the in-silico optimization success rate reaches 94.4%, with an average efficacy increase of 5.3%. Additionally, we conduct extensive ablation and visualization experiments, confirming that FMOP is an effective and robust molecular optimization method. The code is available at:https://anonymous.4open.science/r/FMOP-98C2.

Prototype Learning for Micro-gesture Classification

In this paper, we briefly introduce the solution developed by our team, HFUT-VUT, for the track of Micro-gesture Classification in the MiGA challenge at IJCAI 2024. The task of micro-gesture classification task involves recognizing the category of a given video clip, which focuses on more fine-grained and subtle body movements compared to typical action recognition tasks. Given the inherent complexity of micro-gesture recognition, which includes large intra-class variability and minimal inter-class differences, we utilize two innovative modules, i.e., the cross-modal fusion module and prototypical refinement module, to improve the discriminative ability of MG features, thereby improving the classification accuracy. Our solution achieved significant success, ranking 1st in the track of Micro-gesture Classification. We surpassed the performance of last year's leading team by a substantial margin, improving Top-1 accuracy by 6.13%.

PAS: Data-Efficient Plug-and-Play Prompt Augmentation System

In recent years, the rise of Large Language Models (LLMs) has spurred a growing demand for plug-and-play AI systems. Among the various AI techniques, prompt engineering stands out as particularly significant. However, users often face challenges in writing prompts due to the steep learning curve and significant time investment, and existing automatic prompt engineering (APE) models can be difficult to use. To address this issue, we propose PAS, an LLM-based plug-and-play APE system. PAS utilizes LLMs trained on high-quality, automatically generated prompt complementary datasets, resulting in exceptional performance. In comprehensive benchmarks, PAS achieves state-of-the-art (SoTA) results compared to previous APE models, with an average improvement of 6.09 points. Moreover, PAS is highly efficient, achieving SoTA performance with only 9000 data points. Additionally, PAS can autonomously generate prompt augmentation data without requiring additional human labor. Its flexibility also allows it to be compatible with all existing LLMs and applicable to a wide range of tasks. PAS excels in human evaluations, underscoring its suitability as a plug-in for users. This combination of high performance, efficiency, and flexibility makes PAS a valuable system for enhancing the usability and effectiveness of LLMs through improved prompt engineering.

SBoRA: Low-Rank Adaptation with Regional Weight Updates

This paper introduces Standard Basis LoRA (SBoRA), a novel parameter-efficient fine-tuning approach for Large Language Models that builds upon the pioneering works of Low-Rank Adaptation (LoRA) and Orthogonal Adaptation. SBoRA further reduces the computational and memory requirements of LoRA while enhancing learning performance. By leveraging orthogonal standard basis vectors to initialize one of the low-rank matrices, either A or B, SBoRA enables regional weight updates and memory-efficient fine-tuning. This approach gives rise to two variants, SBoRA-FA and SBoRA-FB, where only one of the matrices is updated, resulting in a sparse update matrix with a majority of zero rows or columns. Consequently, the majority of the fine-tuned model's weights remain unchanged from the pre-trained weights. This characteristic of SBoRA, wherein regional weight updates occur, is reminiscent of the modular organization of the human brain, which efficiently adapts to new tasks. Our empirical results demonstrate the superiority of SBoRA-FA over LoRA in various fine-tuning tasks, including commonsense reasoning and arithmetic reasoning. Furthermore, we evaluate the effectiveness of QSBoRA on quantized LLaMA models of varying scales, highlighting its potential for efficient adaptation to new tasks. Code is available at https://github.com/cityuhkai/SBoRA

MMAD: Multi-label Micro-Action Detection in Videos

Human body actions are an important form of non-verbal communication in social interactions. This paper focuses on a specific subset of body actions known as micro-actions, which are subtle, low-intensity body movements that provide a deeper understanding of inner human feelings. In real-world scenarios, human micro-actions often co-occur, with multiple micro-actions overlapping in time, such as simultaneous head and hand movements. However, current research primarily focuses on recognizing individual micro-actions while overlooking their co-occurring nature. To narrow this gap, we propose a new task named Multi-label Micro-Action Detection (MMAD), which involves identifying all micro-actions in a given short video, determining their start and end times, and categorizing them. Achieving this requires a model capable of accurately capturing both long-term and short-term action relationships to locate and classify multiple micro-actions. To support the MMAD task, we introduce a new dataset named Multi-label Micro-Action-52 (MMA-52), specifically designed to facilitate the detailed analysis and exploration of complex human micro-actions. The proposed MMA-52 dataset is available at: https://github.com/VUT-HFUT/Micro-Action.

Micro-gesture Online Recognition using Learnable Query Points

In this paper, we briefly introduce the solution developed by our team, HFUT-VUT, for the Micro-gesture Online Recognition track in the MiGA challenge at IJCAI 2024. The Micro-gesture Online Recognition task involves identifying the category and locating the start and end times of micro-gestures in video clips. Compared to the typical Temporal Action Detection task, the Micro-gesture Online Recognition task focuses more on distinguishing between micro-gestures and pinpointing the start and end times of actions. Our solution ranks 2nd in the Micro-gesture Online Recognition track.

Solving Motion Planning Tasks with a Scalable Generative Model

As autonomous driving systems being deployed to millions of vehicles, there is a pressing need of improving the system's scalability, safety and reducing the engineering cost. A realistic, scalable, and practical simulator of the driving world is highly desired. In this paper, we present an efficient solution based on generative models which learns the dynamics of the driving scenes. With this model, we can not only simulate the diverse futures of a given driving scenario but also generate a variety of driving scenarios conditioned on various prompts. Our innovative design allows the model to operate in both full-Autoregressive and partial-Autoregressive modes, significantly improving inference and training speed without sacrificing generative capability. This efficiency makes it ideal for being used as an online reactive environment for reinforcement learning, an evaluator for planning policies, and a high-fidelity simulator for testing. We evaluated our model against two real-world datasets: the Waymo motion dataset and the nuPlan dataset. On the simulation realism and scene generation benchmark, our model achieves the state-of-the-art performance. And in the planning benchmarks, our planner outperforms the prior arts. We conclude that the proposed generative model may serve as a foundation for a variety of motion planning tasks, including data generation, simulation, planning, and online training. Source code is public at https://github.com/HorizonRobotics/GUMP/