1-Tb/s/λ Transmission over Record 10714-km AR-HCF

We present the first single-channel 1.001-Tb/s DP-36QAM-PCS recirculating transmission over 73 loops of 146.77-km ultra-low-loss & low-IMI DNANF-5 fiber, achieving a record transmission distance of 10,714.28 km.

Representation Learning, Large-Scale 3D Molecular Pretraining, Molecular Property

Molecular pretrained representations (MPR) has emerged as a powerful approach for addressing the challenge of limited supervised data in applications such as drug discovery and material design. While early MPR methods relied on 1D sequences and 2D graphs, recent advancements have incorporated 3D conformational information to capture rich atomic interactions. However, these prior models treat molecules merely as discrete atom sets, overlooking the space surrounding them. We argue from a physical perspective that only modeling these discrete points is insufficient. We first present a simple yet insightful observation: naively adding randomly sampled virtual points beyond atoms can surprisingly enhance MPR performance. In light of this, we propose a principled framework that incorporates the entire 3D space spanned by molecules. We implement the framework via a novel Transformer-based architecture, dubbed SpaceFormer, with three key components: (1) grid-based space discretization; (2) grid sampling/merging; and (3) efficient 3D positional encoding. Extensive experiments show that SpaceFormer significantly outperforms previous 3D MPR models across various downstream tasks with limited data, validating the benefit of leveraging the additional 3D space beyond atoms in MPR models.

"My Grade is Wrong!": A Contestable AI Framework for Interactive Feedback in Evaluating Student Essays

Interactive feedback, where feedback flows in both directions between teacher and student, is more effective than traditional one-way feedback. However, it is often too time-consuming for widespread use in educational practice. While Large Language Models (LLMs) have potential for automating feedback, they struggle with reasoning and interaction in an interactive setting. This paper introduces CAELF, a Contestable AI Empowered LLM Framework for automating interactive feedback. CAELF allows students to query, challenge, and clarify their feedback by integrating a multi-agent system with computational argumentation. Essays are first assessed by multiple Teaching-Assistant Agents (TA Agents), and then a Teacher Agent aggregates the evaluations through formal reasoning to generate feedback and grades. Students can further engage with the feedback to refine their understanding. A case study on 500 critical thinking essays with user studies demonstrates that CAELF significantly improves interactive feedback, enhancing the reasoning and interaction capabilities of LLMs. This approach offers a promising solution to overcoming the time and resource barriers that have limited the adoption of interactive feedback in educational settings.

pFLFE: Cross-silo Personalized Federated Learning via Feature Enhancement on Medical Image Segmentation

In medical image segmentation, personalized cross-silo federated learning (FL) is becoming popular for utilizing varied data across healthcare settings to overcome data scarcity and privacy concerns. However, existing methods often suffer from client drift, leading to inconsistent performance and delayed training. We propose a new framework, Personalized Federated Learning via Feature Enhancement (pFLFE), designed to mitigate these challenges. pFLFE consists of two main stages: feature enhancement and supervised learning. The first stage improves differentiation between foreground and background features, and the second uses these enhanced features for learning from segmentation masks. We also design an alternative training approach that requires fewer communication rounds without compromising segmentation quality, even with limited communication resources. Through experiments on three medical segmentation tasks, we demonstrate that pFLFE outperforms the state-of-the-art methods.

Self-Consistency Training for Hamiltonian Prediction

Hamiltonian prediction is a versatile formulation to leverage machine learning for solving molecular science problems. Yet, its applicability is limited by insufficient labeled data for training. In this work, we highlight that Hamiltonian prediction possesses a self-consistency principle, based on which we propose an exact training method that does not require labeled data. This merit addresses the data scarcity difficulty, and distinguishes the task from other property prediction formulations with unique benefits: (1) self-consistency training enables the model to be trained on a large amount of unlabeled data, hence substantially enhances generalization; (2) self-consistency training is more efficient than labeling data with DFT for supervised training, since it is an amortization of DFT calculation over a set of molecular structures. We empirically demonstrate the better generalization in data-scarce and out-of-distribution scenarios, and the better efficiency from the amortization. These benefits push forward the applicability of Hamiltonian prediction to an ever larger scale.

End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction

Powder X-ray diffraction (PXRD) is a crucial means for crystal structure determination. Such determination often involves external database matching to find a structural analogue and Rietveld refinement to obtain finer structure. However, databases may be incomplete and Rietveld refinement often requires intensive trial-and-error efforts from trained experimentalists, which remains ineffective in practice. To settle these issues, we propose XtalNet, the first end-to-end deep learning-based framework capable of ab initio generation of crystal structures that accurately match given PXRD patterns. The model employs contrastive learning and Diffusion-based conditional generation to enable the simultaneous execution of two tasks: crystal structure retrieval based on PXRD patterns and conditional structure generations. To validate the effectiveness of XtalNet, we curate a much more challenging and practical dataset hMOF-100, XtalNet performs well on this dataset, reaching 96.3\% top-10 hit ratio on the database retrieval task and 95.0\% top-10 match rate on the ranked structure generation task.

Reconstruction of Cortical Surfaces with Spherical Topology from Infant Brain MRI via Recurrent Deformation Learning

Cortical surface reconstruction (CSR) from MRI is key to investigating brain structure and function. While recent deep learning approaches have significantly improved the speed of CSR, a substantial amount of runtime is still needed to map the cortex to a topologically-correct spherical manifold to facilitate downstream geometric analyses. Moreover, this mapping is possible only if the topology of the surface mesh is homotopic to a sphere. Here, we present a method for simultaneous CSR and spherical mapping efficiently within seconds. Our approach seamlessly connects two sub-networks for white and pial surface generation. Residual diffeomorphic deformations are learned iteratively to gradually warp a spherical template mesh to the white and pial surfaces while preserving mesh topology and uniformity. The one-to-one vertex correspondence between the template sphere and the cortical surfaces allows easy and direct mapping of geometric features like convexity and curvature to the sphere for visualization and downstream processing. We demonstrate the efficacy of our approach on infant brain MRI, which poses significant challenges to CSR due to tissue contrast changes associated with rapid brain development during the first postnatal year. Performance evaluation based on a dataset of infants from 0 to 12 months demonstrates that our method substantially enhances mesh regularity and reduces geometric errors, outperforming state-of-the-art deep learning approaches, all while maintaining high computational efficiency.

M-OFDFT: Overcoming the Barrier of Orbital-Free Density Functional Theory for Molecular Systems Using Deep Learning

Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is limited by the kinetic energy density functional, which is notoriously hard to approximate for non-periodic molecular systems. In this work, we propose M-OFDFT, an OFDFT approach capable of solving molecular systems using a deep-learning functional model. We build the essential nonlocality into the model, which is made affordable by the concise density representation as expansion coefficients under an atomic basis. With techniques to address unconventional learning challenges therein, M-OFDFT achieves a comparable accuracy with Kohn-Sham DFT on a wide range of molecules untouched by OFDFT before. More attractively, M-OFDFT extrapolates well to molecules much larger than those in training, which unleashes the appealing scaling for studying large molecules including proteins, representing an advancement of the accuracy-efficiency trade-off frontier in quantum chemistry.

Addressing Class Variable Imbalance in Federated Semi-supervised Learning

Federated Semi-supervised Learning (FSSL) combines techniques from both fields of federated and semi-supervised learning to improve the accuracy and performance of models in a distributed environment by using a small fraction of labeled data and a large amount of unlabeled data. Without the need to centralize all data in one place for training, it collect updates of model training after devices train models at local, and thus can protect the privacy of user data. However, during the federal training process, some of the devices fail to collect enough data for local training, while new devices will be included to the group training. This leads to an unbalanced global data distribution and thus affect the performance of the global model training. Most of the current research is focusing on class imbalance with a fixed number of classes, while little attention is paid to data imbalance with a variable number of classes. Therefore, in this paper, we propose Federated Semi-supervised Learning for Class Variable Imbalance (FCVI) to solve class variable imbalance. The class-variable learning algorithm is used to mitigate the data imbalance due to changes of the number of classes. Our scheme is proved to be significantly better than baseline methods, while maintaining client privacy.

Brain Tissue Segmentation Across the Human Lifespan via Supervised Contrastive Learning

Automatic segmentation of brain MR images into white matter (WM), gray matter (GM), and cerebrospinal fluid (CSF) is critical for tissue volumetric analysis and cortical surface reconstruction. Due to dramatic structural and appearance changes associated with developmental and aging processes, existing brain tissue segmentation methods are only viable for specific age groups. Consequently, methods developed for one age group may fail for another. In this paper, we make the first attempt to segment brain tissues across the entire human lifespan (0-100 years of age) using a unified deep learning model. To overcome the challenges related to structural variability underpinned by biological processes, intensity inhomogeneity, motion artifacts, scanner-induced differences, and acquisition protocols, we propose to use contrastive learning to improve the quality of feature representations in a latent space for effective lifespan tissue segmentation. We compared our approach with commonly used segmentation methods on a large-scale dataset of 2,464 MR images. Experimental results show that our model accurately segments brain tissues across the lifespan and outperforms existing methods.