Zaishuo Xia

Zaishuo Xia, Zelin Li, Yanbing Bai et al.

In the field of post-disaster assessment, for timely and accurate rescue and localization after a disaster, people need to know the location of damaged buildings. In deep learning, some scholars have proposed methods to make automatic and highly accurate building damage assessments by remote sensing images, which are proved to be more efficient than assessment by domain experts. However, due to the lack of a large amount of labeled data, these kinds of tasks can suffer from being able to do an accurate assessment, as the efficiency of deep learning models relies highly on labeled data. Although existing semi-supervised and unsupervised studies have made breakthroughs in this area, none of them has completely solved this problem. Therefore, we propose adopting a self-supervised comparative learning approach to address the task without the requirement of labeled data. We constructed a novel asymmetric twin network architecture and tested its performance on the xBD dataset. Experiment results of our model show the improvement compared to baseline and commonly used methods. We also demonstrated the potential of self-supervised methods for building damage recognition awareness.

Erpai Luo, Xinran Wei, Lin Huang et al.

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost--driven by high-order tensor product (TP) operations--restricts their scalability to large molecular systems with extensive basis sets. To address this challenge, we introduce SPHNet, an efficient and scalable equivariant network, that incorporates adaptive SParsity into Hamiltonian prediction. SPHNet employs two innovative sparse gates to selectively constrain non-critical interaction combinations, significantly reducing tensor product computations while maintaining accuracy. To optimize the sparse representation, we develop a Three-phase Sparsity Scheduler, ensuring stable convergence and achieving high performance at sparsity rates of up to 70%. Extensive evaluations on QH9 and PubchemQH datasets demonstrate that SPHNet achieves state-of-the-art accuracy while providing up to a 7x speedup over existing models. Beyond Hamiltonian prediction, the proposed sparsification techniques also hold significant potential for improving the efficiency and scalability of other SE(3) equivariant networks, further broadening their applicability and impact. Our code can be found at https://github.com/microsoft/SPHNet.

Barry Menglong Yao, Sha Li, Yunzhi Yao et al.

Human beings primarily understand the world through concepts (e.g., dog), abstract mental representations that structure perception, reasoning, and learning. However, how large language models (LLMs) acquire, retain, and forget such concepts during continual pretraining remains poorly understood. In this work, we study how individual concepts are acquired and forgotten, as well as how multiple concepts interact through interference and synergy. We link these behavioral dynamics to LLMs' internal Concept Circuits, computational subgraphs associated with specific concepts, and incorporate Graph Metrics to characterize circuit structure. Our analysis reveals: (1) LLMs concept circuits provide a non-trivial, statistically significant signal of concept learning and forgetting; (2) Concept circuits exhibit a stage-wise temporal pattern during continual pretraining, with an early increase followed by gradual decrease and stabilization; (3) concepts with larger learning gains tend to exhibit greater forgetting under subsequent training; (4) semantically similar concepts induce stronger interference than weakly related ones; (5) conceptual knowledge differs in their transferability, with some significantly facilitating the learning of others. Together, our findings offer a circuit-level view of concept learning dynamics and inform the design of more interpretable and robust concept-aware training strategies for LLMs.

Yunyang Li, Zaishuo Xia, Lin Huang et al.

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is frequently limited by the substantial computational resources required to construct the Kohn-Sham Hamiltonian. In response to these limitations, current research has employed deep-learning models to efficiently predict molecular and solid Hamiltonians, with roto-translational symmetries encoded in their neural networks. However, the scalability of prior models may be problematic when applied to large molecules, resulting in non-physical predictions of ground-state properties. In this study, we generate a substantially larger training set (PubChemQH) than used previously and use it to create a scalable model for DFT calculations with physical accuracy. For our model, we introduce a loss function derived from physical principles, which we call Wavefunction Alignment Loss (WALoss). WALoss involves performing a basis change on the predicted Hamiltonian to align it with the observed one; thus, the resulting differences can serve as a surrogate for orbital energy differences, allowing models to make better predictions for molecular orbitals and total energies than previously possible. WALoss also substantially accelerates self-consistent-field (SCF) DFT calculations. Here, we show it achieves a reduction in total energy prediction error by a factor of 1347 and an SCF calculation speed-up by a factor of 18%. These substantial improvements set new benchmarks for achieving accurate and applicable predictions in larger molecular systems.

Zaishuo Xia, Yukuan Lu, Xinyi Li et al.

A world model is an internal model that simulates how the world evolves. Given past observations and actions, it predicts the future physical state of both the embodied agent and its environment. Accurate world models are essential for enabling agents to think, plan, and reason effectively in complex, dynamic settings. However, existing world models often focus on random generation of open worlds, but neglect the need for high-fidelity modeling of deterministic scenarios (such as fixed-map mazes and static space robot navigation). In this work, we take a step toward building a truly accurate world model by addressing a fundamental yet open problem: constructing a model that can fully clone a deterministic 3D world. 1) Through diagnostic experiment, we quantitatively demonstrate that high-fidelity cloning is feasible and the primary bottleneck for long-horizon fidelity is the geometric structure of the latent representation, not the dynamics model itself. 2) Building on this insight, we show that applying temporal contrastive learning principle as a geometric regularization can effectively curate a latent space that better reflects the underlying physical state manifold, demonstrating that contrastive constraints can serve as a powerful inductive bias for stable world modeling; we call this approach Geometrically-Regularized World Models (GRWM). At its core is a lightweight geometric regularization module that can be seamlessly integrated into standard autoencoders, reshaping their latent space to provide a stable foundation for effective dynamics modeling. By focusing on representation quality, GRWM offers a simple yet powerful pipeline for improving world model fidelity.

Xinyi Li, Zaishuo Xia, Weyl Lu et al.

Current world models lack a unified and controlled setting for systematic evaluation, making it difficult to assess whether they truly capture the underlying rules that govern environment dynamics. In this work, we address this open challenge by introducing the SmallWorld Benchmark, a testbed designed to assess world model capability under isolated and precisely controlled dynamics without relying on handcrafted reward signals. Using this benchmark, we conduct comprehensive experiments in the fully observable state space on representative architectures including Recurrent State Space Model, Transformer, Diffusion model, and Neural ODE, examining their behavior across six distinct domains. The experimental results reveal how effectively these models capture environment structure and how their predictions deteriorate over extended rollouts, highlighting both the strengths and limitations of current modeling paradigms and offering insights into future improvement directions in representation learning and dynamics modeling.