Measurements with Noise: Bayesian Optimization for Co-optimizing Noise and Property Discovery in Automated Experiments

We have developed a Bayesian optimization (BO) workflow that integrates intra-step noise optimization into automated experimental cycles. Traditional BO approaches in automated experiments focus on optimizing experimental trajectories but often overlook the impact of measurement noise on data quality and cost. Our proposed framework simultaneously optimizes both the target property and the associated measurement noise by introducing time as an additional input parameter, thereby balancing the signal-to-noise ratio and experimental duration. Two approaches are explored: a reward-driven noise optimization and a double-optimization acquisition function, both enhancing the efficiency of automated workflows by considering noise and cost within the optimization process. We validate our method through simulations and real-world experiments using Piezoresponse Force Microscopy (PFM), demonstrating the successful optimization of measurement duration and property exploration. Our approach offers a scalable solution for optimizing multiple variables in automated experimental workflows, improving data quality, and reducing resource expenditure in materials science and beyond.

Unsupervised Meta-Learning via Dynamic Head and Heterogeneous Task Construction for Few-Shot Classification

Meta-learning has been widely used in recent years in areas such as few-shot learning and reinforcement learning. However, the questions of why and when it is better than other algorithms in few-shot classification remain to be explored. In this paper, we perform pre-experiments by adjusting the proportion of label noise and the degree of task heterogeneity in the dataset. We use the metric of Singular Vector Canonical Correlation Analysis to quantify the representation stability of the neural network and thus to compare the behavior of meta-learning and classical learning algorithms. We find that benefiting from the bi-level optimization strategy, the meta-learning algorithm has better robustness to label noise and heterogeneous tasks. Based on the above conclusion, we argue a promising future for meta-learning in the unsupervised area, and thus propose DHM-UHT, a dynamic head meta-learning algorithm with unsupervised heterogeneous task construction. The core idea of DHM-UHT is to use DBSCAN and dynamic head to achieve heterogeneous task construction and meta-learn the whole process of unsupervised heterogeneous task construction. On several unsupervised zero-shot and few-shot datasets, DHM-UHT obtains state-of-the-art performance. The code is released at https://github.com/tuantuange/DHM-UHT.

Robo-MUTUAL: Robotic Multimodal Task Specification via Unimodal Learning

Multimodal task specification is essential for enhanced robotic performance, where \textit{Cross-modality Alignment} enables the robot to holistically understand complex task instructions. Directly annotating multimodal instructions for model training proves impractical, due to the sparsity of paired multimodal data. In this study, we demonstrate that by leveraging unimodal instructions abundant in real data, we can effectively teach robots to learn multimodal task specifications. First, we endow the robot with strong \textit{Cross-modality Alignment} capabilities, by pretraining a robotic multimodal encoder using extensive out-of-domain data. Then, we employ two Collapse and Corrupt operations to further bridge the remaining modality gap in the learned multimodal representation. This approach projects different modalities of identical task goal as interchangeable representations, thus enabling accurate robotic operations within a well-aligned multimodal latent space. Evaluation across more than 130 tasks and 4000 evaluations on both simulated LIBERO benchmark and real robot platforms showcases the superior capabilities of our proposed framework, demonstrating significant advantage in overcoming data constraints in robotic learning. Website: zh1hao.wang/Robo_MUTUAL

CLSP: High-Fidelity Contrastive Language-State Pre-training for Agent State Representation

With the rapid development of artificial intelligence, multimodal learning has become an important research area. For intelligent agents, the state is a crucial modality to convey precise information alongside common modalities like images, videos, and language. This becomes especially clear with the broad adoption of reinforcement learning and multimodal large language models. Nevertheless, the representation of state modality still lags in development. To this end, we propose a High-Fidelity Contrastive Language-State Pre-training (CLSP) method, which can accurately encode state information into general representations for both reinforcement learning and multimodal large language models. Specifically, we first design a pre-training task based on the classification to train an encoder with coarse-grained information. Next, we construct data pairs of states and language descriptions, utilizing the pre-trained encoder to initialize the CLSP encoder. Then, we deploy contrastive learning to train the CLSP encoder to effectively represent precise state information. Additionally, we enhance the representation of numerical information using the Random Fourier Features (RFF) method for high-fidelity mapping. Extensive experiments demonstrate the superior precision and generalization capabilities of our representation, achieving outstanding results in text-state retrieval, reinforcement learning navigation tasks, and multimodal large language model understanding.

Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage

A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high computational efficiency. With the rapid expansion of synthetically accessible chemical space, traditional look-up table approaches face significant challenges. In this study, we address this issue using a modern data-driven approach, developing ByteFF, an Amber-compatible force field for drug-like molecules. To create ByteFF, we generated an expansive and highly diverse molecular dataset at the B3LYP-D3(BJ)/DZVP level of theory. This dataset includes 2.4 million optimized molecular fragment geometries with analytical Hessian matrices, along with 3.2 million torsion profiles. We then trained an edge-augmented, symmetry-preserving molecular graph neural network (GNN) on this dataset, employing a carefully optimized training strategy. Our model predicts all bonded and non-bonded MM force field parameters for drug-like molecules simultaneously across a broad chemical space. ByteFF demonstrates state-of-the-art performance on various benchmark datasets, excelling in predicting relaxed geometries, torsional energy profiles, and conformational energies and forces. Its exceptional accuracy and expansive chemical space coverage make ByteFF a valuable tool for multiple stages of computational drug discovery.

OVA-DETR: Open Vocabulary Aerial Object Detection Using Image-Text Alignment and Fusion

Aerial object detection has been a hot topic for many years due to its wide application requirements. However, most existing approaches can only handle predefined categories, which limits their applicability for the open scenarios in real-world. In this paper, we extend aerial object detection to open scenarios by exploiting the relationship between image and text, and propose OVA-DETR, a high-efficiency open-vocabulary detector for aerial images. Specifically, based on the idea of image-text alignment, we propose region-text contrastive loss to replace the category regression loss in the traditional detection framework, which breaks the category limitation. Then, we propose Bidirectional Vision-Language Fusion (Bi-VLF), which includes a dual-attention fusion encoder and a multi-level text-guided Fusion Decoder. The dual-attention fusion encoder enhances the feature extraction process in the encoder part. The multi-level text-guided Fusion Decoder is designed to improve the detection ability for small objects, which frequently appear in aerial object detection scenarios. Experimental results on three widely used benchmark datasets show that our proposed method significantly improves the mAP and recall, while enjoying faster inference speed. For instance, in zero shot detection experiments on DIOR, the proposed OVA-DETR outperforms DescReg and YOLO-World by 37.4% and 33.1%, respectively, while achieving 87 FPS inference speed, which is 7.9x faster than DescReg and 3x faster than YOLO-world. The code is available at https://github.com/GT-Wei/OVA-DETR.

SlotLifter: Slot-guided Feature Lifting for Learning Object-centric Radiance Fields

The ability to distill object-centric abstractions from intricate visual scenes underpins human-level generalization. Despite the significant progress in object-centric learning methods, learning object-centric representations in the 3D physical world remains a crucial challenge. In this work, we propose SlotLifter, a novel object-centric radiance model addressing scene reconstruction and decomposition jointly via slot-guided feature lifting. Such a design unites object-centric learning representations and image-based rendering methods, offering state-of-the-art performance in scene decomposition and novel-view synthesis on four challenging synthetic and four complex real-world datasets, outperforming existing 3D object-centric learning methods by a large margin. Through extensive ablative studies, we showcase the efficacy of designs in SlotLifter, revealing key insights for potential future directions.

Unseen No More: Unlocking the Potential of CLIP for Generative Zero-shot HOI Detection

Zero-shot human-object interaction (HOI) detector is capable of generalizing to HOI categories even not encountered during training. Inspired by the impressive zero-shot capabilities offered by CLIP, latest methods strive to leverage CLIP embeddings for improving zero-shot HOI detection. However, these embedding-based methods train the classifier on seen classes only, inevitably resulting in seen-unseen confusion for the model during inference. Besides, we find that using prompt-tuning and adapters further increases the gap between seen and unseen accuracy. To tackle this challenge, we present the first generation-based model using CLIP for zero-shot HOI detection, coined HOIGen. It allows to unlock the potential of CLIP for feature generation instead of feature extraction only. To achieve it, we develop a CLIP-injected feature generator in accordance with the generation of human, object and union features. Then, we extract realistic features of seen samples and mix them with synthetic features together, allowing the model to train seen and unseen classes jointly. To enrich the HOI scores, we construct a generative prototype bank in a pairwise HOI recognition branch, and a multi-knowledge prototype bank in an image-wise HOI recognition branch, respectively. Extensive experiments on HICO-DET benchmark demonstrate our HOIGen achieves superior performance for both seen and unseen classes under various zero-shot settings, compared with other top-performing methods. Code is available at: https://github.com/soberguo/HOIGen

Contrastive masked auto-encoders based self-supervised hashing for 2D image and 3D point cloud cross-modal retrieval

Implementing cross-modal hashing between 2D images and 3D point-cloud data is a growing concern in real-world retrieval systems. Simply applying existing cross-modal approaches to this new task fails to adequately capture latent multi-modal semantics and effectively bridge the modality gap between 2D and 3D. To address these issues without relying on hand-crafted labels, we propose contrastive masked autoencoders based self-supervised hashing (CMAH) for retrieval between images and point-cloud data. We start by contrasting 2D-3D pairs and explicitly constraining them into a joint Hamming space. This contrastive learning process ensures robust discriminability for the generated hash codes and effectively reduces the modality gap. Moreover, we utilize multi-modal auto-encoders to enhance the model's understanding of multi-modal semantics. By completing the masked image/point-cloud data modeling task, the model is encouraged to capture more localized clues. In addition, the proposed multi-modal fusion block facilitates fine-grained interactions among different modalities. Extensive experiments on three public datasets demonstrate that the proposed CMAH significantly outperforms all baseline methods.

Machine Learning-Based Reward-Driven Tuning of Scanning Probe Microscopy: Towards Fully Automated Microscopy

Since the dawn of scanning probe microscopy (SPM), tapping or intermittent contact mode has been one of the most widely used imaging modes. Manual optimization of tapping mode not only takes a lot of instrument and operator time, but also often leads to frequent probe and sample damage, poor image quality and reproducibility issues for new types of samples or inexperienced users. Despite wide use, optimization of tapping mode imaging is an extremely hard problem, ill-suited to either classical control methods or machine learning. Here we introduce a reward-driven workflow to automate the optimization of SPM in the tapping mode. The reward function is defined based on multiple channels with physical and empirical knowledge of good scans encoded, representing a sample-agnostic measure of image quality and imitating the decision-making logic employed by human operators. This automated workflow gives optimal scanning parameters for different probes and samples and gives high-quality SPM images consistently in the attractive mode. This study broadens the application and accessibility of SPM and opens the door for fully automated SPM.