Machine learning methods have revolutionized the discovery process of new molecules and materials. However, the intensive training process of neural networks for molecules with ever-increasing complexity has resulted in exponential growth in computation cost, leading to long simulation time and high energy consumption. Photonic chip technology offers an alternative platform for implementing neural networks with faster data processing and lower energy usage compared to digital computers. Photonics technology is naturally capable of implementing complex-valued neural networks at no additional hardware cost. Here, we demonstrate the capability of photonic neural networks for predicting the quantum mechanical properties of molecules. To the best of our knowledge, this work is the first to harness photonic technology for machine learning applications in computational chemistry and molecular sciences, such as drug discovery and materials design. We further show that multiple properties can be learned simultaneously in a photonic chip via a multi-task regression learning algorithm, which is also the first of its kind as well, as most previous works focus on implementing a network in the classification task.

In this paper we explore the task of modeling (semi) structured object sequences; in particular we focus our attention on the problem of developing a structure-aware input representation for such sequences. In such sequences, we assume that each structured object is represented by a set of key-value pairs which encode the attributes of the structured object. Given a universe of keys, a sequence of structured objects can then be viewed as an evolution of the values for each key, over time. We encode and construct a sequential representation using the values for a particular key (Temporal Value Modeling - TVM) and then self-attend over the set of key-conditioned value sequences to a create a representation of the structured object sequence (Key Aggregation - KA). We pre-train and fine-tune the two components independently and present an innovative training schedule that interleaves the training of both modules with shared attention heads. We find that this iterative two part-training results in better performance than a unified network with hierarchical encoding as well as over, other methods that use a {\em record-view} representation of the sequence \cite{de2021transformers4rec} or a simple {\em flattened} representation of the sequence. We conduct experiments using real-world data to demonstrate the advantage of interleaving TVM-KA on multiple tasks and detailed ablation studies motivating our modeling choices. We find that our approach performs better than flattening sequence objects and also allows us to operate on significantly larger sequences than existing methods.

Face Anti-spoofing (FAS) is essential to secure face recognition systems from various physical attacks. However, recent research generally focuses on short-distance applications (i.e., phone unlocking) while lacking consideration of long-distance scenes (i.e., surveillance security checks). In order to promote relevant research and fill this gap in the community, we collect a large-scale Surveillance High-Fidelity Mask (SuHiFiMask) dataset captured under 40 surveillance scenes, which has 101 subjects from different age groups with 232 3D attacks (high-fidelity masks), 200 2D attacks (posters, portraits, and screens), and 2 adversarial attacks. In this scene, low image resolution and noise interference are new challenges faced in surveillance FAS. Together with the SuHiFiMask dataset, we propose a Contrastive Quality-Invariance Learning (CQIL) network to alleviate the performance degradation caused by image quality from three aspects: (1) An Image Quality Variable module (IQV) is introduced to recover image information associated with discrimination by combining the super-resolution network. (2) Using generated sample pairs to simulate quality variance distributions to help contrastive learning strategies obtain robust feature representation under quality variation. (3) A Separate Quality Network (SQN) is designed to learn discriminative features independent of image quality. Finally, a large number of experiments verify the quality of the SuHiFiMask dataset and the superiority of the proposed CQIL.

Temporal sentence grounding (TSG) aims to identify the temporal boundary of a specific segment from an untrimmed video by a sentence query. All existing works first utilize a sparse sampling strategy to extract a fixed number of video frames and then conduct multi-modal interactions with query sentence for reasoning. However, we argue that these methods have overlooked two indispensable issues: 1) Boundary-bias: The annotated target segment generally refers to two specific frames as corresponding start and end timestamps. The video downsampling process may lose these two frames and take the adjacent irrelevant frames as new boundaries. 2) Reasoning-bias: Such incorrect new boundary frames also lead to the reasoning bias during frame-query interaction, reducing the generalization ability of model. To alleviate above limitations, in this paper, we propose a novel Siamese Sampling and Reasoning Network (SSRN) for TSG, which introduces a siamese sampling mechanism to generate additional contextual frames to enrich and refine the new boundaries. Specifically, a reasoning strategy is developed to learn the inter-relationship among these frames and generate soft labels on boundaries for more accurate frame-query reasoning. Such mechanism is also able to supplement the absent consecutive visual semantics to the sampled sparse frames for fine-grained activity understanding. Extensive experiments demonstrate the effectiveness of SSRN on three challenging datasets.

With the attention mechanism, transformers achieve significant empirical successes. Despite the intuitive understanding that transformers perform relational inference over long sequences to produce desirable representations, we lack a rigorous theory on how the attention mechanism achieves it. In particular, several intriguing questions remain open: (a) What makes a desirable representation? (b) How does the attention mechanism infer the desirable representation within the forward pass? (c) How does a pretraining procedure learn to infer the desirable representation through the backward pass? We observe that, as is the case in BERT and ViT, input tokens are often exchangeable since they already include positional encodings. The notion of exchangeability induces a latent variable model that is invariant to input sizes, which enables our theoretical analysis. - To answer (a) on representation, we establish the existence of a sufficient and minimal representation of input tokens. In particular, such a representation instantiates the posterior distribution of the latent variable given input tokens, which plays a central role in predicting output labels and solving downstream tasks. - To answer (b) on inference, we prove that attention with the desired parameter infers the latent posterior up to an approximation error, which is decreasing in input sizes. In detail, we quantify how attention approximates the conditional mean of the value given the key, which characterizes how it performs relational inference over long sequences. - To answer (c) on learning, we prove that both supervised and self-supervised objectives allow empirical risk minimization to learn the desired parameter up to a generalization error, which is independent of input sizes. Particularly, in the self-supervised setting, we identify a condition number that is pivotal to solving downstream tasks.

Unlike traditional distributed machine learning, federated learning stores data locally for training and then aggregates the models on the server, which solves the data security problem that may arise in traditional distributed machine learning. However, during the training process, the transmission of model parameters can impose a significant load on the network bandwidth. It has been pointed out that the vast majority of model parameters are redundant during model parameter transmission. In this paper, we explore the data distribution law of selected partial model parameters on this basis, and propose a deep hierarchical quantization compression algorithm, which further compresses the model and reduces the network load brought by data transmission through the hierarchical quantization of model parameters. And we adopt a dynamic sampling strategy for the selection of clients to accelerate the convergence of the model. Experimental results on different public datasets demonstrate the effectiveness of our algorithm.

In the new era of personalization, learning the heterogeneous treatment effect (HTE) becomes an inevitable trend with numerous applications. Yet, most existing HTE estimation methods focus on independently and identically distributed observations and cannot handle the non-stationarity and temporal dependency in the common panel data setting. The treatment evaluators developed for panel data, on the other hand, typically ignore the individualized information. To fill the gap, in this paper, we initialize the study of HTE estimation in panel data. Under different assumptions for HTE identifiability, we propose the corresponding heterogeneous one-side and two-side synthetic learner, namely H1SL and H2SL, by leveraging the state-of-the-art HTE estimator for non-panel data and generalizing the synthetic control method that allows flexible data generating process. We establish the convergence rates of the proposed estimators. The superior performance of the proposed methods over existing ones is demonstrated by extensive numerical studies.

Latent factor model estimation typically relies on either using domain knowledge to manually pick several observed covariates as factor proxies, or purely conducting multivariate analysis such as principal component analysis. However, the former approach may suffer from the bias while the latter can not incorporate additional information. We propose to bridge these two approaches while allowing the number of factor proxies to diverge, and hence make the latent factor model estimation robust, flexible, and statistically more accurate. As a bonus, the number of factors is also allowed to grow. At the heart of our method is a penalized reduced rank regression to combine information. To further deal with heavy-tailed data, a computationally attractive penalized robust reduced rank regression method is proposed. We establish faster rates of convergence compared with the benchmark. Extensive simulations and real examples are used to illustrate the advantages.

Our situated environment is full of uncertainty and highly dynamic, thus hindering the widespread adoption of machine-led Intelligent Decision-Making (IDM) in real world scenarios. This means IDM should have the capability of continuously learning new skills and efficiently generalizing across wider applications. IDM benefits from any new approaches and theoretical breakthroughs that exhibit Artificial General Intelligence (AGI) breaking the barriers between tasks and applications. Recent research has well-examined neural architecture, Transformer, as a backbone foundation model and its generalization to various tasks, including computer vision, natural language processing, and reinforcement learning. We therefore argue that a foundation decision model (FDM) can be established by formulating various decision-making tasks as a sequence decoding task using the Transformer architecture; this would be a promising solution to advance the applications of IDM in more complex real world tasks. In this paper, we elaborate on how a foundation decision model improves the efficiency and generalization of IDM. We also discuss potential applications of a FDM in multi-agent game AI, production scheduling, and robotics tasks. Finally, through a case study, we demonstrate our realization of the FDM, DigitalBrain (DB1) with 1.2 billion parameters, which achieves human-level performance over 453 tasks, including text generation, images caption, video games playing, robotic control, and traveling salesman problems. As a foundation decision model, DB1 would be a baby step towards more autonomous and efficient real world IDM applications.

Recently deep neural networks, which require a large amount of annotated samples, have been widely applied in nuclei instance segmentation of H\&E stained pathology images. However, it is inefficient and unnecessary to label all pixels for a dataset of nuclei images which usually contain similar and redundant patterns. Although unsupervised and semi-supervised learning methods have been studied for nuclei segmentation, very few works have delved into the selective labeling of samples to reduce the workload of annotation. Thus, in this paper, we propose a novel full nuclei segmentation framework that chooses only a few image patches to be annotated, augments the training set from the selected samples, and achieves nuclei segmentation in a semi-supervised manner. In the proposed framework, we first develop a novel consistency-based patch selection method to determine which image patches are the most beneficial to the training. Then we introduce a conditional single-image GAN with a component-wise discriminator, to synthesize more training samples. Lastly, our proposed framework trains an existing segmentation model with the above augmented samples. The experimental results show that our proposed method could obtain the same-level performance as a fully-supervised baseline by annotating less than 5% pixels on some benchmarks.