Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing

There is increasing adoption of artificial intelligence in drug discovery. However, existing works use machine learning to mainly utilize the chemical structures of molecules yet ignore the vast textual knowledge available in chemistry. Incorporating textual knowledge enables us to realize new drug design objectives, adapt to text-based instructions, and predict complex biological activities. We present a multi-modal molecule structure-text model, MoleculeSTM, by jointly learning molecule's chemical structures and textual descriptions via a contrastive learning strategy. To train MoleculeSTM, we construct the largest multi-modal dataset to date, namely PubChemSTM, with over 280K chemical structure-text pairs. To demonstrate the effectiveness and utility of MoleculeSTM, we design two challenging zero-shot tasks based on text instructions, including structure-text retrieval and molecule editing. MoleculeSTM possesses two main properties: open vocabulary and compositionality via natural language. In experiments, MoleculeSTM obtains the state-of-the-art generalization ability to novel biochemical concepts across various benchmarks.

Automatic Discovery of Multi-perspective Process Model using Reinforcement Learning

Process mining is a methodology for the derivation and analysis of process models based on the event log. When process mining is employed to analyze business processes, the process discovery step, the conformance checking step, and the enhancements step are repeated. If a user wants to analyze a process from multiple perspectives (such as activity perspectives, originator perspectives, and time perspectives), the above procedure, inconveniently, has to be repeated over and over again. Although past studies involving process mining have applied detailed stepwise methodologies, no attempt has been made to incorporate and optimize multi-perspective process mining procedures. This paper contributes to developing a solution approach to this problem. First, we propose an automatic discovery framework of a multi-perspective process model based on deep Q-Learning. Our Dual Experience Replay with Experience Distribution (DERED) approach can automatically perform process model discovery steps, conformance check steps, and enhancements steps. Second, we propose a new method that further optimizes the experience replay (ER) method, one of the key algorithms of deep Q-learning, to improve the learning performance of reinforcement learning agents. Finally, we validate our approach using six real-world event datasets collected in port logistics, steel manufacturing, finance, IT, and government administration. We show that our DERED approach can provide users with multi-perspective, high-quality process models that can be employed more conveniently for multi-perspective process mining.

Metric Learning as a Service with Covariance Embedding

With the emergence of deep learning, metric learning has gained significant popularity in numerous machine learning tasks dealing with complex and large-scale datasets, such as information retrieval, object recognition and recommendation systems. Metric learning aims to maximize and minimize inter- and intra-class similarities. However, existing models mainly rely on distance measures to obtain a separable embedding space and implicitly maximize the intra-class similarity while neglecting the inter-class relationship. We argue that to enable metric learning as a service for high-performance deep learning applications, we should also wisely deal with inter-class relationships to obtain a more advanced and meaningful embedding space representation. In this paper, a novel metric learning is presented as a service methodology that incorporates covariance to signify the direction of the linear relationship between data points in an embedding space. Unlike conventional metric learning, our covariance-embedding-enhanced approach enables metric learning as a service to be more expressive for computing similar or dissimilar measures and can capture positive, negative, or neutral relationships. Extensive experiments conducted using various benchmark datasets, including natural, biomedical, and facial images, demonstrate that the proposed model as a service with covariance-embedding optimizations can obtain higher-quality, more separable, and more expressive embedding representations than existing models.

Selecting and Composing Learning Rate Policies for Deep Neural Networks

The choice of learning rate (LR) functions and policies has evolved from a simple fixed LR to the decaying LR and the cyclic LR, aiming to improve the accuracy and reduce the training time of Deep Neural Networks (DNNs). This paper presents a systematic approach to selecting and composing an LR policy for effective DNN training to meet desired target accuracy and reduce training time within the pre-defined training iterations. It makes three original contributions. First, we develop an LR tuning mechanism for auto-verification of a given LR policy with respect to the desired accuracy goal under the pre-defined training time constraint. Second, we develop an LR policy recommendation system (LRBench) to select and compose good LR policies from the same and/or different LR functions through dynamic tuning, and avoid bad choices, for a given learning task, DNN model and dataset. Third, we extend LRBench by supporting different DNN optimizers and show the significant mutual impact of different LR policies and different optimizers. Evaluated using popular benchmark datasets and different DNN models (LeNet, CNN3, ResNet), we show that our approach can effectively deliver high DNN test accuracy, outperform the existing recommended default LR policies, and reduce the DNN training time by 1.6$\sim$6.7$\times$ to meet a targeted model accuracy.

The Brain-Inspired Cooperative Shared Control for Brain-Machine Interface

In the practical application of brain-machine interface technology, the problem often faced is the low information content and high noise of the neural signals collected by the electrode and the difficulty of decoding by the decoder, which makes it difficult for the robotic to obtain stable instructions to complete the task. The idea based on the principle of cooperative shared control can be achieved by extracting general motor commands from brain activity, while the fine details of the movement can be hosted to the robot for completion, or the brain can have complete control. This study proposes a brain-machine interface shared control system based on spiking neural networks for robotic arm movement control and wheeled robots wheel speed control and steering, respectively. The former can reliably control the robotic arm to move to the destination position, while the latter controls the wheeled robots for object tracking and map generation. The results show that the shared control based on brain-inspired intelligence can perform some typical tasks in complex environments and positively improve the fluency and ease of use of brain-machine interaction, and also demonstrate the potential of this control method in clinical applications of brain-machine interfaces.

Gradient Leakage Attack Resilient Deep Learning

Gradient leakage attacks are considered one of the wickedest privacy threats in deep learning as attackers covertly spy gradient updates during iterative training without compromising model training quality, and yet secretly reconstruct sensitive training data using leaked gradients with high attack success rate. Although deep learning with differential privacy is a defacto standard for publishing deep learning models with differential privacy guarantee, we show that differentially private algorithms with fixed privacy parameters are vulnerable against gradient leakage attacks. This paper investigates alternative approaches to gradient leakage resilient deep learning with differential privacy (DP). First, we analyze existing implementation of deep learning with differential privacy, which use fixed noise variance to injects constant noise to the gradients in all layers using fixed privacy parameters. Despite the DP guarantee provided, the method suffers from low accuracy and is vulnerable to gradient leakage attacks. Second, we present a gradient leakage resilient deep learning approach with differential privacy guarantee by using dynamic privacy parameters. Unlike fixed-parameter strategies that result in constant noise variance, different dynamic parameter strategies present alternative techniques to introduce adaptive noise variance and adaptive noise injection which are closely aligned to the trend of gradient updates during differentially private model training. Finally, we describe four complementary metrics to evaluate and compare alternative approaches.

Learning Text-Image Joint Embedding for Efficient Cross-Modal Retrieval with Deep Feature Engineering

This paper introduces a two-phase deep feature engineering framework for efficient learning of semantics enhanced joint embedding, which clearly separates the deep feature engineering in data preprocessing from training the text-image joint embedding model. We use the Recipe1M dataset for the technical description and empirical validation. In preprocessing, we perform deep feature engineering by combining deep feature engineering with semantic context features derived from raw text-image input data. We leverage LSTM to identify key terms, deep NLP models from the BERT family, TextRank, or TF-IDF to produce ranking scores for key terms before generating the vector representation for each key term by using word2vec. We leverage wideResNet50 and word2vec to extract and encode the image category semantics of food images to help semantic alignment of the learned recipe and image embeddings in the joint latent space. In joint embedding learning, we perform deep feature engineering by optimizing the batch-hard triplet loss function with soft-margin and double negative sampling, taking into account also the category-based alignment loss and discriminator-based alignment loss. Extensive experiments demonstrate that our SEJE approach with deep feature engineering significantly outperforms the state-of-the-art approaches.

Network Representation Learning: From Preprocessing, Feature Extraction to Node Embedding

Network representation learning (NRL) advances the conventional graph mining of social networks, knowledge graphs, and complex biomedical and physics information networks. Over dozens of network representation learning algorithms have been reported in the literature. Most of them focus on learning node embeddings for homogeneous networks, but they differ in the specific encoding schemes and specific types of node semantics captured and used for learning node embedding. This survey paper reviews the design principles and the different node embedding techniques for network representation learning over homogeneous networks. To facilitate the comparison of different node embedding algorithms, we introduce a unified reference framework to divide and generalize the node embedding learning process on a given network into preprocessing steps, node feature extraction steps and node embedding model training for a NRL task such as link prediction and node clustering. With this unifying reference framework, we highlight the representative methods, models, and techniques used at different stages of the node embedding model learning process. This survey not only helps researchers and practitioners to gain an in-depth understanding of different network representation learning techniques but also provides practical guidelines for designing and developing the next generation of network representation learning algorithms and systems.

Learning Joint Embedding with Modality Alignments for Cross-Modal Retrieval of Recipes and Food Images

This paper presents a three-tier modality alignment approach to learning text-image joint embedding, coined as JEMA, for cross-modal retrieval of cooking recipes and food images. The first tier improves recipe text embedding by optimizing the LSTM networks with term extraction and ranking enhanced sequence patterns, and optimizes the image embedding by combining the ResNeXt-101 image encoder with the category embedding using wideResNet-50 with word2vec. The second tier modality alignment optimizes the textual-visual joint embedding loss function using a double batch-hard triplet loss with soft-margin optimization. The third modality alignment incorporates two types of cross-modality alignments as the auxiliary loss regularizations to further reduce the alignment errors in the joint learning of the two modality-specific embedding functions. The category-based cross-modal alignment aims to align the image category with the recipe category as a loss regularization to the joint embedding. The cross-modal discriminator-based alignment aims to add the visual-textual embedding distribution alignment to further regularize the joint embedding loss. Extensive experiments with the one-million recipes benchmark dataset Recipe1M demonstrate that the proposed JEMA approach outperforms the state-of-the-art cross-modal embedding methods for both image-to-recipe and recipe-to-image retrievals.