Hao Xu

Huadeng Wang, Hao Xu, Bingbing Li et al.

Mitosis detection is one of the challenging problems in computational pathology, and mitotic count is an important index of cancer grading for pathologists. However, current counts of mitotic nuclei rely on pathologists looking microscopically at the number of mitotic nuclei in hot spots, which is subjective and time-consuming. In this paper, we propose a two-stage cascaded network, named FoCasNet, for mitosis detection. In the first stage, a detection network named M_det is proposed to detect as many mitoses as possible. In the second stage, a classification network M_class is proposed to refine the results of the first stage. In addition, the attention mechanism, normalization method, and hybrid anchor branch classification subnet are introduced to improve the overall detection performance. Our method achieves the current highest F1-score of 0.888 on the public dataset ICPR 2012. We also evaluated our method on the GZMH dataset released by our research team for the first time and reached the highest F1-score of 0.563, which is also better than multiple classic detection networks widely used at present. It confirmed the effectiveness and generalization of our method. The code will be available at: https://github.com/antifen/mitosis-nuclei-detection.

Ziqiao Peng, Haoyu Wu, Zhenbo Song et al.

Speech-driven 3D face animation aims to generate realistic facial expressions that match the speech content and emotion. However, existing methods often neglect emotional facial expressions or fail to disentangle them from speech content. To address this issue, this paper proposes an end-to-end neural network to disentangle different emotions in speech so as to generate rich 3D facial expressions. Specifically, we introduce the emotion disentangling encoder (EDE) to disentangle the emotion and content in the speech by cross-reconstructed speech signals with different emotion labels. Then an emotion-guided feature fusion decoder is employed to generate a 3D talking face with enhanced emotion. The decoder is driven by the disentangled identity, emotional, and content embeddings so as to generate controllable personal and emotional styles. Finally, considering the scarcity of the 3D emotional talking face data, we resort to the supervision of facial blendshapes, which enables the reconstruction of plausible 3D faces from 2D emotional data, and contribute a large-scale 3D emotional talking face dataset (3D-ETF) to train the network. Our experiments and user studies demonstrate that our approach outperforms state-of-the-art methods and exhibits more diverse facial movements. We recommend watching the supplementary video: https://ziqiaopeng.github.io/emotalk

Yuchao Zheng, Chen Li, Xiaomin Zhou et al.

Background: Breast cancer has the highest prevalence in women globally. The classification and diagnosis of breast cancer and its histopathological images have always been a hot spot of clinical concern. In Computer-Aided Diagnosis (CAD), traditional classification models mostly use a single network to extract features, which has significant limitations. On the other hand, many networks are trained and optimized on patient-level datasets, ignoring the application of lower-level data labels. Method: This paper proposes a deep ensemble model based on image-level labels for the binary classification of benign and malignant lesions of breast histopathological images. First, the BreaKHis dataset is randomly divided into a training, validation and test set. Then, data augmentation techniques are used to balance the number of benign and malignant samples. Thirdly, considering the performance of transfer learning and the complementarity between each network, VGG16, Xception, ResNet50, DenseNet201 are selected as the base classifiers. Result: In the ensemble network model with accuracy as the weight, the image-level binary classification achieves an accuracy of $98.90\%$. In order to verify the capabilities of our method, the latest Transformer and Multilayer Perception (MLP) models have been experimentally compared on the same dataset. Our model wins with a $5\%-20\%$ advantage, emphasizing the ensemble model's far-reaching significance in classification tasks. Conclusion: This research focuses on improving the model's classification performance with an ensemble algorithm. Transfer learning plays an essential role in small datasets, improving training speed and accuracy. Our model has outperformed many existing approaches in accuracy, providing a method for the field of auxiliary medical diagnosis.

Fausto Giunchiglia, Gabor Bella, Nandu Chandran Nair et al.

In today's multilingual lexical databases, the majority of the world's languages are under-represented. Beyond a mere issue of resource incompleteness, we show that existing lexical databases have structural limitations that result in a reduced expressivity on culturally-specific words and in mapping them across languages. In particular, the lexical meaning space of dominant languages, such as English, is represented more accurately while linguistically or culturally diverse languages are mapped in an approximate manner. Our paper assesses state-of-the-art multilingual lexical databases and evaluates their strengths and limitations with respect to their expressivity on lexical phenomena of linguistic diversity.

Bo Li, YiHua Chen, Hao Xu et al.

The swift and precise detection of vehicles plays a significant role in intelligent transportation systems. Current vehicle detection algorithms encounter challenges of high computational complexity, low detection rate, and limited feasibility on mobile devices. To address these issues, this paper proposes a lightweight vehicle detection algorithm based on YOLOv7-tiny (You Only Look Once version seven) called Ghost-YOLOv7. The width of model is scaled to 0.5 and the standard convolution of the backbone network is replaced with Ghost convolution to achieve a lighter network and improve the detection speed; then a self-designed Ghost bi-directional feature pyramid network (Ghost-BiFPN) is embedded into the neck network to enhance feature extraction capability of the algorithm and enriches semantic information; and a Ghost Decouoled Head (GDH) is employed for accurate prediction of vehicle location and species; finally, a coordinate attention mechanism is introduced into the output layer to suppress environmental interference. The WIoU loss function is employed to further enhance the detection accuracy. Ablation experiments results on the PASCAL VOC dataset demonstrate that Ghost-YOLOv7 outperforms the original YOLOv7-tiny model. It achieving a 29.8% reduction in computation, 37.3% reduction in the number of parameters, 35.1% reduction in model weights, 1.1% higher mean average precision (mAP), the detection speed is higher 27FPS compared with the original algorithm. Ghost-YOLOv7 was also compared on KITTI and BIT-vehicle datasets as well, and the results show that this algorithm has the overall best performance.

Ziqiao Peng, Yihao Luo, Yue Shi et al.

Speech-driven 3D face animation technique, extending its applications to various multimedia fields. Previous research has generated promising realistic lip movements and facial expressions from audio signals. However, traditional regression models solely driven by data face several essential problems, such as difficulties in accessing precise labels and domain gaps between different modalities, leading to unsatisfactory results lacking precision and coherence. To enhance the visual accuracy of generated lip movement while reducing the dependence on labeled data, we propose a novel framework SelfTalk, by involving self-supervision in a cross-modals network system to learn 3D talking faces. The framework constructs a network system consisting of three modules: facial animator, speech recognizer, and lip-reading interpreter. The core of SelfTalk is a commutative training diagram that facilitates compatible features exchange among audio, text, and lip shape, enabling our models to learn the intricate connection between these factors. The proposed framework leverages the knowledge learned from the lip-reading interpreter to generate more plausible lip shapes. Extensive experiments and user studies demonstrate that our proposed approach achieves state-of-the-art performance both qualitatively and quantitatively. We recommend watching the supplementary video.

Hao Xu, Jinglong Lin, Dongxiao Zhang et al.

A new research framework is proposed to incorporate machine learning techniques into the field of experimental chemistry to facilitate chromatographic enantioseparation. A documentary dataset of chiral molecular retention times (CMRT dataset) in high-performance liquid chromatography is established to handle the challenge of data acquisition. Based on the CMRT dataset, a quantile geometry-enhanced graph neural network is proposed to learn the molecular structure-retention time relationship, which shows a satisfactory predictive ability for enantiomers. The domain knowledge of chromatography is incorporated into the machine learning model to achieve multi-column prediction, which paves the way for chromatographic enantioseparation prediction by calculating the separation probability. Experiments confirm that the proposed research framework works well in retention time prediction and chromatographic enantioseparation facilitation, which sheds light on the application of machine learning techniques to the experimental scene and improves the efficiency of experimenters to speed up scientific discovery.

Haoming Chen, Runyang Feng, Sifan Wu et al.

Human pose estimation aims at localizing human anatomical keypoints or body parts in the input data (e.g., images, videos, or signals). It forms a crucial component in enabling machines to have an insightful understanding of the behaviors of humans, and has become a salient problem in computer vision and related fields. Deep learning techniques allow learning feature representations directly from the data, significantly pushing the performance boundary of human pose estimation. In this paper, we reap the recent achievements of 2D human pose estimation methods and present a comprehensive survey. Briefly, existing approaches put their efforts in three directions, namely network architecture design, network training refinement, and post processing. Network architecture design looks at the architecture of human pose estimation models, extracting more robust features for keypoint recognition and localization. Network training refinement tap into the training of neural networks and aims to improve the representational ability of models. Post processing further incorporates model-agnostic polishing strategies to improve the performance of keypoint detection. More than 200 research contributions are involved in this survey, covering methodological frameworks, common benchmark datasets, evaluation metrics, and performance comparisons. We seek to provide researchers with a more comprehensive and systematic review on human pose estimation, allowing them to acquire a grand panorama and better identify future directions.

Zheng Yuan, Aldo Pastore, Dorina de Jong et al.

Phonetic convergence describes the automatic and unconscious speech adaptation of two interlocutors in a conversation. This paper proposes a Siamese recurrent neural network (RNN) architecture to measure the convergence of the holistic spectral characteristics of speech sounds in an L2-L2 interaction. We extend an alternating reading task (the ART) dataset by adding 20 native Slovak L2 English speakers. We train and test the Siamese RNN model to measure phonetic convergence of L2 English speech from three different native language groups: Italian (9 dyads), French (10 dyads) and Slovak (10 dyads). Our results indicate that the Siamese RNN model effectively captures the dynamics of phonetic convergence and the speaker's imitation ability. Moreover, this text-independent model is scalable and capable of handling L1-induced speaker variability.

Berkin Akin, Suyog Gupta, Yun Long et al.

On-device ML accelerators are becoming a standard in modern mobile system-on-chips (SoC). Neural architecture search (NAS) comes to the rescue for efficiently utilizing the high compute throughput offered by these accelerators. However, existing NAS frameworks have several practical limitations in scaling to multiple tasks and different target platforms. In this work, we provide a two-pronged approach to this challenge: (i) a NAS-enabling infrastructure that decouples model cost evaluation, search space design, and the NAS algorithm to rapidly target various on-device ML tasks, and (ii) search spaces crafted from group convolution based inverted bottleneck (IBN) variants that provide flexible quality/performance trade-offs on ML accelerators, complementing the existing full and depthwise convolution based IBNs. Using this approach we target a state-of-the-art mobile platform, Google Tensor SoC, and demonstrate neural architectures that improve the quality-performance pareto frontier for various computer vision (classification, detection, segmentation) as well as natural language processing tasks.

Rui Song, Fausto Giunchiglia, Yingji Li et al.

Despite large-scale pre-trained language models have achieved striking results for text classificaion, recent work has raised concerns about the challenge of shortcut learning. In general, a keyword is regarded as a shortcut if it creates a superficial association with the label, resulting in a false prediction. Conversely, shortcut learning can be mitigated if the model relies on robust causal features that help produce sound predictions. To this end, many studies have explored post-hoc interpretable methods to mine shortcuts and causal features for robustness and generalization. However, most existing methods focus only on single word in a sentence and lack consideration of word-group, leading to wrong causal features. To solve this problem, we propose a new Word-Group mining approach, which captures the causal effect of any keyword combination and orders the combinations that most affect the prediction. Our approach bases on effective post-hoc analysis and beam search, which ensures the mining effect and reduces the complexity. Then, we build a counterfactual augmentation method based on the multiple word-groups, and use an adaptive voting mechanism to learn the influence of different augmentated samples on the prediction results, so as to force the model to pay attention to effective causal features. We demonstrate the effectiveness of the proposed method by several tasks on 8 affective review datasets and 4 toxic language datasets, including cross-domain text classificaion, text attack and gender fairness test.

Yuwei Ren, Jiuyuan Lu, Andrian Beletchi et al.

We explore the feasibility of AI assisted hand-gesture recognition using 802.11ad 60GHz (mmWave) technology in smartphones. Range-Doppler information (RDI) is obtained by using pulse Doppler radar for gesture recognition. We built a prototype system, where radar sensing and WLAN communication waveform can coexist by time-division duplex (TDD), to demonstrate the real-time hand-gesture inference. It can gather sensing data and predict gestures within 100 milliseconds. First, we build the pipeline for the real-time feature processing, which is robust to occasional frame drops in the data stream. RDI sequence restoration is implemented to handle the frame dropping in the continuous data stream, and also applied to data augmentation. Second, different gestures RDI are analyzed, where finger and hand motions can clearly show distinctive features. Third, five typical gestures (swipe, palm-holding, pull-push, finger-sliding and noise) are experimented with, and a classification framework is explored to segment the different gestures in the continuous gesture sequence with arbitrary inputs. We evaluate our architecture on a large multi-person dataset and report > 95% accuracy with one CNN + LSTM model. Further, a pure CNN model is developed to fit to on-device implementation, which minimizes the inference latency, power consumption and computation cost. And the accuracy of this CNN model is more than 93% with only 2.29K parameters.

Hao Xu, Jia Liu, Yang Shen et al.

Graph Pooling technology plays an important role in graph node classification tasks. Sorting pooling technologies maintain large-value units for pooling graphs of varying sizes. However, by analyzing the statistical characteristic of activated units after pooling, we found that a large number of units dropped by sorting pooling are negative-value units that contain useful information and can contribute considerably to the final decision. To maintain more useful information, a novel pooling technology, called Geometric Pooling (GP), was proposed to contain the unique node features with negative values by measuring the similarity of all node features. We reveal the effectiveness of GP from the entropy reduction view. The experiments were conducted on TUdatasets to show the effectiveness of GP. The results showed that the proposed GP outperforms the SOTA graph pooling technologies by 1%\sim5% with fewer parameters.

Yuanchen Bei, Hao Xu, Sheng Zhou et al.

Dynamic graph data mining has gained popularity in recent years due to the rich information contained in dynamic graphs and their widespread use in the real world. Despite the advances in dynamic graph neural networks (DGNNs), the rich information and diverse downstream tasks have posed significant difficulties for the practical application of DGNNs in industrial scenarios. To this end, in this paper, we propose to address them by pre-training and present the Contrastive Pre-Training Method for Dynamic Graph Neural Networks (CPDG). CPDG tackles the challenges of pre-training for DGNNs, including generalization capability and long-short term modeling capability, through a flexible structural-temporal subgraph sampler along with structural-temporal contrastive pre-training schemes. Extensive experiments conducted on both large-scale research and industrial dynamic graph datasets show that CPDG outperforms existing methods in dynamic graph pre-training for various downstream tasks under three transfer settings.

Xiaolei Diao, Daqian Shi, Hao Tang et al.

The long-tail effect is a common issue that limits the performance of deep learning models on real-world datasets. Character image datasets are also affected by such unbalanced data distribution due to differences in character usage frequency. Thus, current character recognition methods are limited when applied in the real world, especially for the categories in the tail that lack training samples, e.g., uncommon characters. In this paper, we propose a zero-shot character recognition framework via radical-based reasoning, called RZCR, to improve the recognition performance of few-sample character categories in the tail. Specifically, we exploit radicals, the graphical units of characters, by decomposing and reconstructing characters according to orthography. RZCR consists of a visual semantic fusion-based radical information extractor (RIE) and a knowledge graph character reasoner (KGR). RIE aims to recognize candidate radicals and their possible structural relations from character images in parallel. The results are then fed into KGR to recognize the target character by reasoning with a knowledge graph. We validate our method on multiple datasets, and RZCR shows promising experimental results, especially on few-sample character datasets.

Hao Xu, Hui Xiao, Huazheng Hao et al.

Semi-supervised learning frameworks usually adopt mutual learning approaches with multiple submodels to learn from different perspectives. To avoid transferring erroneous pseudo labels between these submodels, a high threshold is usually used to filter out a large number of low-confidence predictions for unlabeled data. However, such filtering can not fully exploit unlabeled data with low prediction confidence. To overcome this problem, in this work, we propose a mutual learning framework based on pseudo-negative labels. Negative labels are those that a corresponding data item does not belong. In each iteration, one submodel generates pseudo-negative labels for each data item, and the other submodel learns from these labels. The role of the two submodels exchanges after each iteration until convergence. By reducing the prediction probability on pseudo-negative labels, the dual model can improve its prediction ability. We also propose a mechanism to select a few pseudo-negative labels to feed into submodels. In the experiments, our framework achieves state-of-the-art results on several main benchmarks. Specifically, with our framework, the error rates of the 13-layer CNN model are 9.35% and 7.94% for CIFAR-10 with 1000 and 4000 labels, respectively. In addition, for the non-augmented MNIST with only 20 labels, the error rate is 0.81% by our framework, which is much smaller than that of other approaches. Our approach also demonstrates a significant performance improvement in domain adaptation.

Bin Ji, Shasha Li, Hao Xu et al.

Span-based joint extraction simultaneously conducts named entity recognition (NER) and relation extraction (RE) in text span form. However, since previous span-based models rely on span-level classifications, they cannot benefit from token-level label information, which has been proven advantageous for the task. In this paper, we propose a Sequence Tagging augmented Span-based Network (STSN), a span-based joint model that can make use of token-level label information. In STSN, we construct a core neural architecture by deep stacking multiple attention layers, each of which consists of three basic attention units. On the one hand, the core architecture enables our model to learn token-level label information via the sequence tagging mechanism and then uses the information in the span-based joint extraction; on the other hand, it establishes a bi-directional information interaction between NER and RE. Experimental results on three benchmark datasets show that STSN consistently outperforms the strongest baselines in terms of F1, creating new state-of-the-art results.

Zhaoxin Fan, Yuqing Pan, Hao Xu et al.

In the field of full-body reconstruction, the scarcity of annotated data often impedes the efficacy of prevailing methods. To address this issue, we introduce FuRPE, a novel framework that employs part-experts and an ingenious pseudo ground-truth selection scheme to derive high-quality pseudo labels. These labels, central to our approach, equip our network with the capability to efficiently learn from the available data. Integral to FuRPE is a unique exponential moving average training strategy and expert-derived feature distillation strategy. These novel elements of FuRPE not only serve to further refine the model but also to reduce potential biases that may arise from inaccuracies in pseudo labels, thereby optimizing the network's training process and enhancing the robustness of the model. We apply FuRPE to train both two-stage and fully convolutional single-stage full-body reconstruction networks. Our exhaustive experiments on numerous benchmark datasets illustrate a substantial performance boost over existing methods, underscoring FuRPE's potential to reshape the state-of-the-art in full-body reconstruction.

Hao Xu, Yuntian Chen, Dongxiao Zhang

The interpretability of deep neural networks has attracted increasing attention in recent years, and several methods have been created to interpret the "black box" model. Fundamental limitations remain, however, that impede the pace of understanding the networks, especially the extraction of understandable semantic space. In this work, we introduce the framework of semantic explainable AI (S-XAI), which utilizes row-centered principal component analysis to obtain the common traits from the best combination of superpixels discovered by a genetic algorithm, and extracts understandable semantic spaces on the basis of discovered semantically sensitive neurons and visualization techniques. Statistical interpretation of the semantic space is also provided, and the concept of semantic probability is proposed for the first time. Our experimental results demonstrate that S-XAI is effective in providing a semantic interpretation for the CNN, and offers broad usage, including trustworthiness assessment and semantic sample searching.

Bin Ji, Hao Xu, Jie Yu et al.

An exhaustive study has been conducted to investigate span-based models for the joint entity and relation extraction task. However, these models sample a large number of negative entities and negative relations during the model training, which are essential but result in grossly imbalanced data distributions and in turn cause suboptimal model performance. In order to address the above issues, we propose a two-phase paradigm for the span-based joint entity and relation extraction, which involves classifying the entities and relations in the first phase, and predicting the types of these entities and relations in the second phase. The two-phase paradigm enables our model to significantly reduce the data distribution gap, including the gap between negative entities and other entities, as well as the gap between negative relations and other relations. In addition, we make the first attempt at combining entity type and entity distance as global features, which has proven effective, especially for the relation extraction. Experimental results on several datasets demonstrate that the spanbased joint extraction model augmented with the two-phase paradigm and the global features consistently outperforms previous state-of-the-art span-based models for the joint extraction task, establishing a new standard benchmark. Qualitative and quantitative analyses further validate the effectiveness the proposed paradigm and the global features.

Hao Xu, Juan Du, Andi Wang et al.

Image-based systems have gained popularity owing to their capacity to provide rich manufacturing status information, low implementation costs and high acquisition rates. However, the complexity of the image background and various anomaly patterns pose new challenges to existing matrix decomposition methods, which are inadequate for modeling requirements. Moreover, the uncertainty of the anomaly can cause anomaly contamination problems, making the designed model and method highly susceptible to external disturbances. To address these challenges, we propose a two-stage strategy anomaly detection method that detects anomalies by identifying suspected patches (Ano-SuPs). Specifically, we propose to detect the patches with anomalies by reconstructing the input image twice: the first step is to obtain a set of normal patches by removing those suspected patches, and the second step is to use those normal patches to refine the identification of the patches with anomalies. To demonstrate its effectiveness, we evaluate the proposed method systematically through simulation experiments and case studies. We further identified the key parameters and designed steps that impact the model's performance and efficiency.

Yun Wu, Hao Xu, Maohua Gu et al.

Dental fluorosis is a chronic disease caused by long-term overconsumption of fluoride, which leads to changes in the appearance of tooth enamel. It is an important basis for early non-invasive diagnosis of endemic fluorosis. However, even dental professionals may not be able to accurately distinguish dental fluorosis and its severity based on tooth images. Currently, there is still a gap in research on applying deep learning to diagnosing dental fluorosis. Therefore, we construct the first open-source dental fluorosis image dataset (DFID), laying the foundation for deep learning research in this field. To advance the diagnosis of dental fluorosis, we propose a pioneering deep learning model called masked latent transformer with the random masking ratio (MLTrMR). MLTrMR introduces a mask latent modeling scheme based on Vision Transformer to enhance contextual learning of dental fluorosis lesion characteristics. Consisting of a latent embedder, encoder, and decoder, MLTrMR employs the latent embedder to extract latent tokens from the original image, whereas the encoder and decoder comprising the latent transformer (LT) block are used to process unmasked tokens and predict masked tokens, respectively. To mitigate the lack of inductive bias in Vision Transformer, which may result in performance degradation, the LT block introduces latent tokens to enhance the learning capacity of latent lesion features. Furthermore, we design an auxiliary loss function to constrain the parameter update direction of the model. MLTrMR achieves 80.19% accuracy, 75.79% F1, and 81.28% quadratic weighted kappa on DFID, making it state-of-the-art (SOTA).

Keqi Wang, Ziteng Cui, Jieru Jia et al.

Convolution neural networks (CNNs) based methods have dominated the low-light image enhancement tasks due to their outstanding performance. However, the convolution operation is based on a local sliding window mechanism, which is difficult to construct the long-range dependencies of the feature maps. Meanwhile, the self-attention based global relationship aggregation methods have been widely used in computer vision, but these methods are difficult to handle high-resolution images because of the high computational complexity. To solve this problem, this paper proposes a Linear Array Self-attention (LASA) mechanism, which uses only two 2-D feature encodings to construct 3-D global weights and then refines feature maps generated by convolution layers. Based on LASA, Linear Array Network (LAN) is proposed, which is superior to the existing state-of-the-art (SOTA) methods in both RGB and RAW based low-light enhancement tasks with a smaller amount of parameters. The code is released in https://github.com/cuiziteng/LASA_enhancement.

Tongya Zheng, Zunlei Feng, Yu Wang et al.

The dynamics of temporal networks lie in the continuous interactions between nodes, which exhibit the dynamic node preferences with time elapsing. The challenges of mining temporal networks are thus two-fold: the dynamic structure of networks and the dynamic node preferences. In this paper, we investigate the dynamic graph sampling problem, aiming to capture the preference structure of nodes dynamically in cooperation with GNNs. Our proposed Dynamic Preference Structure (DPS) framework consists of two stages: structure sampling and graph fusion. In the first stage, two parameterized samplers are designed to learn the preference structure adaptively with network reconstruction tasks. In the second stage, an additional attention layer is designed to fuse two sampled temporal subgraphs of a node, generating temporal node embeddings for downstream tasks. Experimental results on many real-life temporal networks show that our DPS outperforms several state-of-the-art methods substantially owing to learning an adaptive preference structure. The code will be released soon at https://github.com/doujiang-zheng/Dynamic-Preference-Structure.

Hao Xu, Zhengyang Zhou, Pengyu Hong

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.

Hao Xu, Jinglong Lin, Qianyi Liu et al.

As an essential attribute of organic compounds, polarity has a profound influence on many molecular properties such as solubility and phase transition temperature. Thin layer chromatography (TLC) represents a commonly used technique for polarity measurement. However, current TLC analysis presents several problems, including the need for a large number of attempts to obtain suitable conditions, as well as irreproducibility due to non-standardization. Herein, we describe an automated experiment system for TLC analysis. This system is designed to conduct TLC analysis automatically, facilitating high-throughput experimentation by collecting large experimental data under standardized conditions. Using these datasets, machine learning (ML) methods are employed to construct surrogate models correlating organic compounds' structures and their polarity using retardation factor (Rf). The trained ML models are able to predict the Rf value curve of organic compounds with high accuracy. Furthermore, the constitutive relationship between the compound and its polarity can also be discovered through these modeling methods, and the underlying mechanism is rationalized through adsorption theories. The trained ML models not only reduce the need for empirical optimization currently required for TLC analysis, but also provide general guidelines for the selection of conditions, making TLC an easily accessible tool for the broad scientific community.