Intelligent Chemical Purification Technique Based on Machine Learning

We present an innovative of artificial intelligence with column chromatography, aiming to resolve inefficiencies and standardize data collection in chemical separation and purification domain. By developing an automated platform for precise data acquisition and employing advanced machine learning algorithms, we constructed predictive models to forecast key separation parameters, thereby enhancing the efficiency and quality of chromatographic processes. The application of transfer learning allows the model to adapt across various column specifications, broadening its utility. A novel metric, separation probability ($S_p$), quantifies the likelihood of effective compound separation, validated through experimental verification. This study signifies a significant step forward int the application of AI in chemical research, offering a scalable solution to traditional chromatography challenges and providing a foundation for future technological advancements in chemical analysis and purification.

Efficient Surgical Tool Recognition via HMM-Stabilized Deep Learning

Recognizing various surgical tools, actions and phases from surgery videos is an important problem in computer vision with exciting clinical applications. Existing deep-learning-based methods for this problem either process each surgical video as a series of independent images without considering their dependence, or rely on complicated deep learning models to count for dependence of video frames. In this study, we revealed from exploratory data analysis that surgical videos enjoy relatively simple semantic structure, where the presence of surgical phases and tools can be well modeled by a compact hidden Markov model (HMM). Based on this observation, we propose an HMM-stabilized deep learning method for tool presence detection. A wide range of experiments confirm that the proposed approaches achieve better performance with lower training and running costs, and support more flexible ways to construct and utilize training data in scenarios where not all surgery videos of interest are extensively labelled. These results suggest that popular deep learning approaches with over-complicated model structures may suffer from inefficient utilization of data, and integrating ingredients of deep learning and statistical learning wisely may lead to more powerful algorithms that enjoy competitive performance, transparent interpretation and convenient model training simultaneously.

OmniNxt: A Fully Open-source and Compact Aerial Robot with Omnidirectional Visual Perception

Adopting omnidirectional Field of View (FoV) cameras in aerial robots vastly improves perception ability, significantly advancing aerial robotics's capabilities in inspection, reconstruction, and rescue tasks. However, such sensors also elevate system complexity, e.g., hardware design, and corresponding algorithm, which limits researchers from utilizing aerial robots with omnidirectional FoV in their research. To bridge this gap, we propose OmniNxt, a fully open-source aerial robotics platform with omnidirectional perception. We design a high-performance flight controller NxtPX4 and a multi-fisheye camera set for OmniNxt. Meanwhile, the compatible software is carefully devised, which empowers OmniNxt to achieve accurate localization and real-time dense mapping with limited computation resource occupancy. We conducted extensive real-world experiments to validate the superior performance of OmniNxt in practical applications. All the hardware and software are open-access at https://github.com/HKUST-Aerial-Robotics/OmniNxt, and we provide docker images of each crucial module in the proposed system. Project page: https://hkust-aerial-robotics.github.io/OmniNxt.

HandBooster: Boosting 3D Hand-Mesh Reconstruction by Conditional Synthesis and Sampling of Hand-Object Interactions

Reconstructing 3D hand mesh robustly from a single image is very challenging, due to the lack of diversity in existing real-world datasets. While data synthesis helps relieve the issue, the syn-to-real gap still hinders its usage. In this work, we present HandBooster, a new approach to uplift the data diversity and boost the 3D hand-mesh reconstruction performance by training a conditional generative space on hand-object interactions and purposely sampling the space to synthesize effective data samples. First, we construct versatile content-aware conditions to guide a diffusion model to produce realistic images with diverse hand appearances, poses, views, and backgrounds; favorably, accurate 3D annotations are obtained for free. Then, we design a novel condition creator based on our similarity-aware distribution sampling strategies to deliberately find novel and realistic interaction poses that are distinctive from the training set. Equipped with our method, several baselines can be significantly improved beyond the SOTA on the HO3D and DexYCB benchmarks. Our code will be released on https://github.com/hxwork/HandBooster_Pytorch.

Solvent-Aware 2D NMR Prediction: Leveraging Multi-Tasking Training and Iterative Self-Training Strategies

Nuclear magnetic resonance (NMR) spectroscopy plays a pivotal role in various scientific fields, offering insights into structural information, electronic properties and dynamic behaviors of molecules. Accurate NMR spectrum prediction efficiently produces candidate molecules, enabling chemists to compare them with actual experimental spectra. This process aids in confirming molecular structures or pinpointing discrepancies, guiding further investigation. Machine Learning (ML) has then emerged as a promising alternative approach for predicting atomic NMR chemical shits of molecules given their structures. Although significant progresses have been made in predicting one-dimensional (1D) NMR, two-dimensional (2D) NMR prediction via ML remains a challenge due to the lack of annotated NMR training datasets. To address this gap, we propose an iterative self-training (IST) approach to train a deep learning model for predicting atomic 2DNMR shifts and assigning peaks in experimental spectra. Our model undergoes an initial pre-training phase employing a Multi-Task Training (MTT) approach, which simultaneously leverages annotated 1D NMR datasets of both $^{1}\text{H}$ and $^{13}\text{C}$ spectra to enhance its understanding of NMR spectra. Subsequently, the pre-trained model is utilized to generate pseudo-annotations for unlabelled 2D NMR spectra, which are subsequently used to refine the 2D NMR prediction model. Our approach iterates between annotated unlabelled 2D NMR data and refining our 2D NMR prediction model until convergence. Finally, our model is able to not only accurately predict 2D NMR but also annotate peaks in experimental 2D NMR spectra. Experimental results show that our model is capable of accurately handling medium-sized and large molecules, including polysaccharides, underscoring its effectiveness.

On Performance of RIS-Aided Fluid Antenna Systems

This letter studies the performance of reconfigurable intelligent surface (RIS)-aided communications for a fluid antenna system (FAS) enabled receiver. Specifically, a fixed singleantenna base station (BS) transmits information through a RIS to a mobile user (MU) which is equipped with a planar fluid antenna in the absence of a direct link.We first analyze the spatial correlation structures among the positions (or ports) in the planar FAS, and then derive the joint distribution of the equivalent channel gain at the user by exploiting the central limit theorem. Furthermore, we obtain compact analytical expressions for the outage probability (OP) and delay outage rate (DOR). Numerical results illustrate that using FAS with only one activated port into the RIS-aided communication network can greatly enhance the performance, when compared to traditional antenna systems (TAS).

LongAgent: Scaling Language Models to 128k Context through Multi-Agent Collaboration

Large language models (LLMs) have demonstrated impressive performance in understanding language and executing complex reasoning tasks. However, LLMs with long context windows have been notorious for their expensive training costs and high inference latency. Even the most advanced models such as GPT-4 and Claude2 often make mistakes when processing inputs of over $100k$ tokens, a phenomenon also known as \textit{lost in the middle}. In this paper, we propose \textsc{LongAgent}, a method based on multi-agent collaboration, which scales LLMs (e.g., LLaMA) to a context of 128K and demonstrates potential superiority in long-text processing compared to GPT-4. In \textsc{LongAgent}, a leader is responsible for understanding user intent and directing team members to acquire information from documents. Due to members' hallucinations, it is non-trivial for a leader to obtain accurate information from the responses of dozens to hundreds of members. To address this, we develop an \textit{inter-member communication} mechanism to resolve response conflicts caused by hallucinations through information sharing. Our experimental results indicate that \textsc{LongAgent} offers a promising alternative for long-text processing. The agent team instantiated with LLaMA-7B achieves significant improvements in tasks such as 128k-long text retrieval, multi-hop question answering, compared to GPT-4.

Physical Layer Security over Fluid Antenna Systems

This paper investigates the performance of physical layer security (PLS) in fluid antenna-aided communication systems under arbitrary correlated fading channels. In particular, it is considered that a single fixed-antenna transmitter aims to send confidential information to a legitimate receiver equipped with a planar fluid antenna system (FAS), while an eavesdropper, also taking advantage of a planar FAS, attempts to decode the desired message. For this scenario, we first present analytical expressions of the equivalent channel distributions at the legitimate user and eavesdropper by using copula, so that the obtained analytical results are valid for any arbitrarily correlated fading distributions. Then, with the help of Gauss-Laguerre quadrature, we derive compact analytical expressions for the average secrecy capacity (ASC), the secrecy outage probability (SOP), and the secrecy energy efficiency (SEE) for the FAS wiretap channel. Moreover, for exemplary purposes, we also obtain the compact expression of ASC, SOP, and SEE by utilizing the Gaussian copula under correlated Rayleigh fading channels as a special case. Eventually, numerical results indicate that applying the fluid antenna with only one active port to PLS can guarantee more secure and reliable transmission, when compared to traditional antenna systems (TAS) exploiting maximal ratio combining (MRC).

SiMA-Hand: Boosting 3D Hand-Mesh Reconstruction by Single-to-Multi-View Adaptation

Estimating 3D hand mesh from RGB images is a longstanding track, in which occlusion is one of the most challenging problems. Existing attempts towards this task often fail when the occlusion dominates the image space. In this paper, we propose SiMA-Hand, aiming to boost the mesh reconstruction performance by Single-to-Multi-view Adaptation. First, we design a multi-view hand reconstructor to fuse information across multiple views by holistically adopting feature fusion at image, joint, and vertex levels. Then, we introduce a single-view hand reconstructor equipped with SiMA. Though taking only one view as input at inference, the shape and orientation features in the single-view reconstructor can be enriched by learning non-occluded knowledge from the extra views at training, enhancing the reconstruction precision on the occluded regions. We conduct experiments on the Dex-YCB and HanCo benchmarks with challenging object- and self-caused occlusion cases, manifesting that SiMA-Hand consistently achieves superior performance over the state of the arts. Code will be released on https://github.com/JoyboyWang/SiMA-Hand Pytorch.

Graph Multi-Similarity Learning for Molecular Property Prediction

Enhancing accurate molecular property prediction relies on effective and proficient representation learning. It is crucial to incorporate diverse molecular relationships characterized by multi-similarity (self-similarity and relative similarities) between molecules. However, current molecular representation learning methods fall short in exploring multi-similarity and often underestimate the complexity of relationships between molecules. Additionally, previous multi-similarity approaches require the specification of positive and negative pairs to attribute distinct predefined weights to different relative similarities, which can introduce potential bias. In this work, we introduce Graph Multi-Similarity Learning for Molecular Property Prediction (GraphMSL) framework, along with a novel approach to formulate a generalized multi-similarity metric without the need to define positive and negative pairs. In each of the chemical modality spaces (e.g.,molecular depiction image, fingerprint, NMR, and SMILES) under consideration, we first define a self-similarity metric (i.e., similarity between an anchor molecule and another molecule), and then transform it into a generalized multi-similarity metric for the anchor through a pair weighting function. GraphMSL validates the efficacy of the multi-similarity metric across MoleculeNet datasets. Furthermore, these metrics of all modalities are integrated into a multimodal multi-similarity metric, which showcases the potential to improve the performance. Moreover, the focus of the model can be redirected or customized by altering the fusion function. Last but not least, GraphMSL proves effective in drug discovery evaluations through post-hoc analyses of the learnt representations.