Di He

Ruichen Li, Yuzhi Liu, Du Jiang et al.

Spin plays a fundamental role in understanding electronic structure, yet many real-space wavefunction methods fail to adequately consider it. We introduce the Spin-Adapted Antisymmetrization Method (SAAM), a general procedure that enforces exact total spin symmetry for antisymmetric many-electron wavefunctions in real space. In the context of neural network-based quantum Monte Carlo (NNQMC), SAAM leverages the expressiveness of deep neural networks to capture electron correlation while enforcing exact spin adaptation via group representation theory. This framework provides a principled route to embed physical priors into otherwise black-box neural network wavefunctions, yielding a compact representation of correlated system with neural network orbitals. Compared with existing treatments of spin in NNQMC, SAAM is more accurate and efficient, achieving exact spin purity without any additional tunable hyperparameters. To demonstrate its effectiveness, we apply SAAM to study the spin ladder of iron-sulfur clusters, a long-standing challenge for many-body methods due to their dense spectrum of nearly degenerate spin states. Our results reveal accurate resolution of low-lying spin states and spin gaps in [Fe$_2$S$_2$] and [Fe$_4$S$_4$] clusters, offering new insights into their electronic structures. In sum, these findings establish SAAM as a robust, hyperparameter-free standard for spin-adapted NNQMC, particularly for strongly correlated systems.

Haojun Yu, Youcheng Li, Nan Zhang et al.

Foundational models have emerged as powerful tools for addressing various tasks in clinical settings. However, their potential development to breast ultrasound analysis remains untapped. In this paper, we present BUSGen, the first foundational generative model specifically designed for breast ultrasound image analysis. Pretrained on over 3.5 million breast ultrasound images, BUSGen has acquired extensive knowledge of breast structures, pathological features, and clinical variations. With few-shot adaptation, BUSGen can generate repositories of realistic and informative task-specific data, facilitating the development of models for a wide range of downstream tasks. Extensive experiments highlight BUSGen's exceptional adaptability, significantly exceeding real-data-trained foundational models in breast cancer screening, diagnosis, and prognosis. In breast cancer early diagnosis, our approach outperformed all board-certified radiologists (n=9), achieving an average sensitivity improvement of 16.5% (P-value<0.0001). Additionally, we characterized the scaling effect of using generated data which was as effective as the collected real-world data for training diagnostic models. Moreover, extensive experiments demonstrated that our approach improved the generalization ability of downstream models. Importantly, BUSGen protected patient privacy by enabling fully de-identified data sharing, making progress forward in secure medical data utilization. An online demo of BUSGen is available at https://aibus.bio.

Mingqing Xiao, Shuxin Zheng, Chang Liu et al.

High-resolution digital images are usually downscaled to fit various display screens or save the cost of storage and bandwidth, meanwhile the post-upscaling is adpoted to recover the original resolutions or the details in the zoom-in images. However, typical image downscaling is a non-injective mapping due to the loss of high-frequency information, which leads to the ill-posed problem of the inverse upscaling procedure and poses great challenges for recovering details from the downscaled low-resolution images. Simply upscaling with image super-resolution methods results in unsatisfactory recovering performance. In this work, we propose to solve this problem by modeling the downscaling and upscaling processes from a new perspective, i.e. an invertible bijective transformation, which can largely mitigate the ill-posed nature of image upscaling. We develop an Invertible Rescaling Net (IRN) with deliberately designed framework and objectives to produce visually-pleasing low-resolution images and meanwhile capture the distribution of the lost information using a latent variable following a specified distribution in the downscaling process. In this way, upscaling is made tractable by inversely passing a randomly-drawn latent variable with the low-resolution image through the network. Experimental results demonstrate the significant improvement of our model over existing methods in terms of both quantitative and qualitative evaluations of image upscaling reconstruction from downscaled images.

Zhuohan Li, Zi Lin, Di He et al.

Due to the unparallelizable nature of the autoregressive factorization, AutoRegressive Translation (ART) models have to generate tokens sequentially during decoding and thus suffer from high inference latency. Non-AutoRegressive Translation (NART) models were proposed to reduce the inference time, but could only achieve inferior translation accuracy. In this paper, we proposed a novel approach to leveraging the hints from hidden states and word alignments to help the training of NART models. The results achieve significant improvement over previous NART models for the WMT14 En-De and De-En datasets and are even comparable to a strong LSTM-based ART baseline but one order of magnitude faster in inference.

Xu Tan, Jiale Chen, Di He et al.

Multilingual neural machine translation (NMT), which translates multiple languages using a single model, is of great practical importance due to its advantages in simplifying the training process, reducing online maintenance costs, and enhancing low-resource and zero-shot translation. Given there are thousands of languages in the world and some of them are very different, it is extremely burdensome to handle them all in a single model or use a separate model for each language pair. Therefore, given a fixed resource budget, e.g., the number of models, how to determine which languages should be supported by one model is critical to multilingual NMT, which, unfortunately, has been ignored by previous work. In this work, we develop a framework that clusters languages into different groups and trains one multilingual model for each cluster. We study two methods for language clustering: (1) using prior knowledge, where we cluster languages according to language family, and (2) using language embedding, in which we represent each language by an embedding vector and cluster them in the embedding space. In particular, we obtain the embedding vectors of all the languages by training a universal neural machine translation model. Our experiments on 23 languages show that the first clustering method is simple and easy to understand but leading to suboptimal translation accuracy, while the second method sufficiently captures the relationship among languages well and improves the translation accuracy for almost all the languages over baseline methods

Kaitao Song, Xu Tan, Di He et al.

Encoder-decoder based Sequence to Sequence learning (S2S) has made remarkable progress in recent years. Different network architectures have been used in the encoder/decoder. Among them, Convolutional Neural Networks (CNN) and Self Attention Networks (SAN) are the prominent ones. The two architectures achieve similar performances but use very different ways to encode and decode context: CNN use convolutional layers to focus on the local connectivity of the sequence, while SAN uses self-attention layers to focus on global semantics. In this work we propose Double Path Networks for Sequence to Sequence learning (DPN-S2S), which leverage the advantages of both models by using double path information fusion. During the encoding step, we develop a double path architecture to maintain the information coming from different paths with convolutional layers and self-attention layers separately. To effectively use the encoded context, we develop a cross attention module with gating and use it to automatically pick up the information needed during the decoding step. By deeply integrating the two paths with cross attention, both types of information are combined and well exploited. Experiments show that our proposed method can significantly improve the performance of sequence to sequence learning over state-of-the-art systems.

Yingce Xia, Di He, Tao Qin et al.

While neural machine translation (NMT) is making good progress in the past two years, tens of millions of bilingual sentence pairs are needed for its training. However, human labeling is very costly. To tackle this training data bottleneck, we develop a dual-learning mechanism, which can enable an NMT system to automatically learn from unlabeled data through a dual-learning game. This mechanism is inspired by the following observation: any machine translation task has a dual task, e.g., English-to-French translation (primal) versus French-to-English translation (dual); the primal and dual tasks can form a closed loop, and generate informative feedback signals to train the translation models, even if without the involvement of a human labeler. In the dual-learning mechanism, we use one agent to represent the model for the primal task and the other agent to represent the model for the dual task, then ask them to teach each other through a reinforcement learning process. Based on the feedback signals generated during this process (e.g., the language-model likelihood of the output of a model, and the reconstruction error of the original sentence after the primal and dual translations), we can iteratively update the two models until convergence (e.g., using the policy gradient methods). We call the corresponding approach to neural machine translation \emph{dual-NMT}. Experiments show that dual-NMT works very well on English$\leftrightarrow$French translation; especially, by learning from monolingual data (with 10% bilingual data for warm start), it achieves a comparable accuracy to NMT trained from the full bilingual data for the French-to-English translation task.