Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction

Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few-shot molecular property prediction (FSMPP) has been developed. Unlike other few-shot tasks, FSMPP typically employs a pre-trained molecular encoder and a context-aware classifier, benefiting from molecular pre-training and molecular context information. Despite these advancements, existing methods struggle with the ineffective fine-tuning of pre-trained encoders. We attribute this issue to the imbalance between the abundance of tunable parameters and the scarcity of labeled molecules, and the lack of contextual perceptiveness in the encoders. To overcome this hurdle, we propose a parameter-efficient in-context tuning method, named Pin-Tuning. Specifically, we propose a lightweight adapter for pre-trained message passing layers (MP-Adapter) and Bayesian weight consolidation for pre-trained atom/bond embedding layers (Emb-BWC), to achieve parameter-efficient tuning while preventing over-fitting and catastrophic forgetting. Additionally, we enhance the MP-Adapters with contextual perceptiveness. This innovation allows for in-context tuning of the pre-trained encoder, thereby improving its adaptability for specific FSMPP tasks. When evaluated on public datasets, our method demonstrates superior tuning with fewer trainable parameters, improving few-shot predictive performance.

MPT: A Large-scale Multi-Phytoplankton Tracking Benchmark

Phytoplankton are a crucial component of aquatic ecosystems, and effective monitoring of them can provide valuable insights into ocean environments and ecosystem changes. Traditional phytoplankton monitoring methods are often complex and lack timely analysis. Therefore, deep learning algorithms offer a promising approach for automated phytoplankton monitoring. However, the lack of large-scale, high-quality training samples has become a major bottleneck in advancing phytoplankton tracking. In this paper, we propose a challenging benchmark dataset, Multiple Phytoplankton Tracking (MPT), which covers diverse background information and variations in motion during observation. The dataset includes 27 species of phytoplankton and zooplankton, 14 different backgrounds to simulate diverse and complex underwater environments, and a total of 140 videos. To enable accurate real-time observation of phytoplankton, we introduce a multi-object tracking method, Deviation-Corrected Multi-Scale Feature Fusion Tracker(DSFT), which addresses issues such as focus shifts during tracking and the loss of small target information when computing frame-to-frame similarity. Specifically, we introduce an additional feature extractor to predict the residuals of the standard feature extractor's output, and compute multi-scale frame-to-frame similarity based on features from different layers of the extractor. Extensive experiments on the MPT have demonstrated the validity of the dataset and the superiority of DSFT in tracking phytoplankton, providing an effective solution for phytoplankton monitoring.

Contrastive Augmentation: An Unsupervised Learning Approach for Keyword Spotting in Speech Technology

This paper addresses the persistent challenge in Keyword Spotting (KWS), a fundamental component in speech technology, regarding the acquisition of substantial labeled data for training. Given the difficulty in obtaining large quantities of positive samples and the laborious process of collecting new target samples when the keyword changes, we introduce a novel approach combining unsupervised contrastive learning and a unique augmentation-based technique. Our method allows the neural network to train on unlabeled data sets, potentially improving performance in downstream tasks with limited labeled data sets. We also propose that similar high-level feature representations should be employed for speech utterances with the same keyword despite variations in speed or volume. To achieve this, we present a speech augmentation-based unsupervised learning method that utilizes the similarity between the bottleneck layer feature and the audio reconstructing information for auxiliary training. Furthermore, we propose a compressed convolutional architecture to address potential redundancy and non-informative information in KWS tasks, enabling the model to simultaneously learn local features and focus on long-term information. This method achieves strong performance on the Google Speech Commands V2 Dataset. Inspired by recent advancements in sign spotting and spoken term detection, our method underlines the potential of our contrastive learning approach in KWS and the advantages of Query-by-Example Spoken Term Detection strategies. The presented CAB-KWS provide new perspectives in the field of KWS, demonstrating effective ways to reduce data collection efforts and increase the system's robustness.

HSDreport: Heart Sound Diagnosis with Echocardiography Reports

Heart sound auscultation holds significant importance in the diagnosis of congenital heart disease. However, existing methods for Heart Sound Diagnosis (HSD) tasks are predominantly limited to a few fixed categories, framing the HSD task as a rigid classification problem that does not fully align with medical practice and offers only limited information to physicians. Besides, such methods do not utilize echocardiography reports, the gold standard in the diagnosis of related diseases. To tackle this challenge, we introduce HSDreport, a new benchmark for HSD, which mandates the direct utilization of heart sounds obtained from auscultation to predict echocardiography reports. This benchmark aims to merge the convenience of auscultation with the comprehensive nature of echocardiography reports. First, we collect a new dataset for this benchmark, comprising 2,275 heart sound samples along with their corresponding reports. Subsequently, we develop a knowledge-aware query-based transformer to handle this task. The intent is to leverage the capabilities of medically pre-trained models and the internal knowledge of large language models (LLMs) to address the task's inherent complexity and variability, thereby enhancing the robustness and scientific validity of the method. Furthermore, our experimental results indicate that our method significantly outperforms traditional HSD approaches and existing multimodal LLMs in detecting key abnormalities in heart sounds.

Chain-of-Strategy Planning with LLMs: Aligning the Generation of Psychotherapy Dialogue with Strategy in Motivational Interviewing

Recent advancements in large language models (LLMs) have shown promise in generating psychotherapeutic dialogues, especially in Motivational Interviewing (MI). However, how to employ strategies, a set of motivational interviewing (MI) skills, to generate therapeutic-adherent conversations with explainability is underexplored. We propose an approach called strategy-aware dialogue generation with Chain-of-Strategy (CoS) planning, which first predicts MI strategies as reasoning and utilizes these strategies to guide the subsequent dialogue generation. It brings the potential for controllable and explainable generation in psychotherapy by aligning the generated MI dialogues with therapeutic strategies. Extensive experiments including automatic and human evaluations are conducted to validate the effectiveness of the MI strategy. Our findings demonstrate the potential of LLMs in producing strategically aligned dialogues and suggest directions for practical applications in psychotherapeutic settings.

DIVE: Subgraph Disagreement for Graph Out-of-Distribution Generalization

This paper addresses the challenge of out-of-distribution (OOD) generalization in graph machine learning, a field rapidly advancing yet grappling with the discrepancy between source and target data distributions. Traditional graph learning algorithms, based on the assumption of uniform distribution between training and test data, falter in real-world scenarios where this assumption fails, resulting in suboptimal performance. A principal factor contributing to this suboptimal performance is the inherent simplicity bias of neural networks trained through Stochastic Gradient Descent (SGD), which prefer simpler features over more complex yet equally or more predictive ones. This bias leads to a reliance on spurious correlations, adversely affecting OOD performance in various tasks such as image recognition, natural language understanding, and graph classification. Current methodologies, including subgraph-mixup and information bottleneck approaches, have achieved partial success but struggle to overcome simplicity bias, often reinforcing spurious correlations. To tackle this, we propose DIVE, training a collection of models to focus on all label-predictive subgraphs by encouraging the models to foster divergence on the subgraph mask, which circumvents the limitation of a model solely focusing on the subgraph corresponding to simple structural patterns. Specifically, we employs a regularizer to punish overlap in extracted subgraphs across models, thereby encouraging different models to concentrate on distinct structural patterns. Model selection for robust OOD performance is achieved through validation accuracy. Tested across four datasets from GOOD benchmark and one dataset from DrugOOD benchmark, our approach demonstrates significant improvement over existing methods, effectively addressing the simplicity bias and enhancing generalization in graph machine learning.

Perm: A Parametric Representation for Multi-Style 3D Hair Modeling

We present Perm, a learned parametric model of human 3D hair designed to facilitate various hair-related applications. Unlike previous work that jointly models the global hair shape and local strand details, we propose to disentangle them using a PCA-based strand representation in the frequency domain, thereby allowing more precise editing and output control. Specifically, we leverage our strand representation to fit and decompose hair geometry textures into low- to high-frequency hair structures. These decomposed textures are later parameterized with different generative models, emulating common stages in the hair modeling process. We conduct extensive experiments to validate the architecture design of \textsc{Perm}, and finally deploy the trained model as a generic prior to solve task-agnostic problems, further showcasing its flexibility and superiority in tasks such as 3D hair parameterization, hairstyle interpolation, single-view hair reconstruction, and hair-conditioned image generation. Our code and data will be available at: https://github.com/c-he/perm.

\textsc{Perm}: A Parametric Representation for Multi-Style 3D Hair Modeling

We present \textsc{Perm}, a learned parametric model of human 3D hair designed to facilitate various hair-related applications. Unlike previous work that jointly models the global hair shape and local strand details, we propose to disentangle them using a PCA-based strand representation in the frequency domain, thereby allowing more precise editing and output control. Specifically, we leverage our strand representation to fit and decompose hair geometry textures into low- to high-frequency hair structures. These decomposed textures are later parameterized with different generative models, emulating common stages in the hair modeling process. We conduct extensive experiments to validate the architecture design of \textsc{Perm}, and finally deploy the trained model as a generic prior to solve task-agnostic problems, further showcasing its flexibility and superiority in tasks such as 3D hair parameterization, hairstyle interpolation, single-view hair reconstruction, and hair-conditioned image generation. Our code and data will be available at: \url{https://github.com/c-he/perm}.

EllipBench: A Large-scale Benchmark for Machine-learning based Ellipsometry Modeling

Ellipsometry is used to indirectly measure the optical properties and thickness of thin films. However, solving the inverse problem of ellipsometry is time-consuming since it involves human expertise to apply the data fitting techniques. Many studies use traditional machine learning-based methods to model the complex mathematical fitting process. In our work, we approach this problem from a deep learning perspective. First, we introduce a large-scale benchmark dataset to facilitate deep learning methods. The proposed dataset encompasses 98 types of thin film materials and 4 types of substrate materials, including metals, alloys, compounds, and polymers, among others. Additionally, we propose a deep learning framework that leverages residual connections and self-attention mechanisms to learn the massive data points. We also introduce a reconstruction loss to address the common challenge of multiple solutions in thin film thickness prediction. Compared to traditional machine learning methods, our framework achieves state-of-the-art (SOTA) performance on our proposed dataset. The dataset and code will be available upon acceptance.

LRM-Zero: Training Large Reconstruction Models with Synthesized Data

We present LRM-Zero, a Large Reconstruction Model (LRM) trained entirely on synthesized 3D data, achieving high-quality sparse-view 3D reconstruction. The core of LRM-Zero is our procedural 3D dataset, Zeroverse, which is automatically synthesized from simple primitive shapes with random texturing and augmentations (e.g., height fields, boolean differences, and wireframes). Unlike previous 3D datasets (e.g., Objaverse) which are often captured or crafted by humans to approximate real 3D data, Zeroverse completely ignores realistic global semantics but is rich in complex geometric and texture details that are locally similar to or even more intricate than real objects. We demonstrate that our LRM-Zero, trained with our fully synthesized Zeroverse, can achieve high visual quality in the reconstruction of real-world objects, competitive with models trained on Objaverse. We also analyze several critical design choices of Zeroverse that contribute to LRM-Zero's capability and training stability. Our work demonstrates that 3D reconstruction, one of the core tasks in 3D vision, can potentially be addressed without the semantics of real-world objects. The Zeroverse's procedural synthesis code and interactive visualization are available at: https://desaixie.github.io/lrm-zero/.