Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems

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.

Multi-Teacher Knowledge Distillation with Reinforcement Learning for Visual Recognition

Multi-teacher Knowledge Distillation (KD) transfers diverse knowledge from a teacher pool to a student network. The core problem of multi-teacher KD is how to balance distillation strengths among various teachers. Most existing methods often develop weighting strategies from an individual perspective of teacher performance or teacher-student gaps, lacking comprehensive information for guidance. This paper proposes Multi-Teacher Knowledge Distillation with Reinforcement Learning (MTKD-RL) to optimize multi-teacher weights. In this framework, we construct both teacher performance and teacher-student gaps as state information to an agent. The agent outputs the teacher weight and can be updated by the return reward from the student. MTKD-RL reinforces the interaction between the student and teacher using an agent in an RL-based decision mechanism, achieving better matching capability with more meaningful weights. Experimental results on visual recognition tasks, including image classification, object detection, and semantic segmentation tasks, demonstrate that MTKD-RL achieves state-of-the-art performance compared to the existing multi-teacher KD works.

Uncertainty Aware Human-machine Collaboration in Camouflaged Object Detection

Camouflaged Object Detection (COD), the task of identifying objects concealed within their environments, has seen rapid growth due to its wide range of practical applications. A key step toward developing trustworthy COD systems is the estimation and effective utilization of uncertainty. In this work, we propose a human-machine collaboration framework for classifying the presence of camouflaged objects, leveraging the complementary strengths of computer vision (CV) models and noninvasive brain-computer interfaces (BCIs). Our approach introduces a multiview backbone to estimate uncertainty in CV model predictions, utilizes this uncertainty during training to improve efficiency, and defers low-confidence cases to human evaluation via RSVP-based BCIs during testing for more reliable decision-making. We evaluated the framework in the CAMO dataset, achieving state-of-the-art results with an average improvement of 4.56\% in balanced accuracy (BA) and 3.66\% in the F1 score compared to existing methods. For the best-performing participants, the improvements reached 7.6\% in BA and 6.66\% in the F1 score. Analysis of the training process revealed a strong correlation between our confidence measures and precision, while an ablation study confirmed the effectiveness of the proposed training policy and the human-machine collaboration strategy. In general, this work reduces human cognitive load, improves system reliability, and provides a strong foundation for advancements in real-world COD applications and human-computer interaction. Our code and data are available at: https://github.com/ziyuey/Uncertainty-aware-human-machine-collaboration-in-camouflaged-object-identification.

NatureLM: Deciphering the Language of Nature for Scientific Discovery

Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers have developed foundation models for individual scientific domains, including small molecules, materials, proteins, DNA, and RNA. However, these models are typically trained in isolation, lacking the ability to integrate across different scientific domains. Recognizing that entities within these domains can all be represented as sequences, which together form the "language of nature", we introduce Nature Language Model (briefly, NatureLM), a sequence-based science foundation model designed for scientific discovery. Pre-trained with data from multiple scientific domains, NatureLM offers a unified, versatile model that enables various applications including: (i) generating and optimizing small molecules, proteins, RNA, and materials using text instructions; (ii) cross-domain generation/design, such as protein-to-molecule and protein-to-RNA generation; and (iii) achieving state-of-the-art performance in tasks like SMILES-to-IUPAC translation and retrosynthesis on USPTO-50k. NatureLM offers a promising generalist approach for various scientific tasks, including drug discovery (hit generation/optimization, ADMET optimization, synthesis), novel material design, and the development of therapeutic proteins or nucleotides. We have developed NatureLM models in different sizes (1 billion, 8 billion, and 46.7 billion parameters) and observed a clear improvement in performance as the model size increases.

Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity

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 percent. 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.

\underline{E2}Former: A Linear-time \underline{E}fficient and \underline{E}quivariant Trans\underline{former} for Scalable Molecular Modeling

Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However, EGNNs face substantial computational challenges due to the high cost of constructing edge features via spherical tensor products, making them impractical for large-scale systems. To address this limitation, we introduce E2Former, an equivariant and efficient transformer architecture that incorporates the Wigner $6j$ convolution (Wigner $6j$ Conv). By shifting the computational burden from edges to nodes, the Wigner $6j$ Conv reduces the complexity from $O(|\mathcal{E}|)$ to $ O(| \mathcal{V}|)$ while preserving both the model's expressive power and rotational equivariance. We show that this approach achieves a 7x-30x speedup compared to conventional $\mathrm{SO}(3)$ convolutions. Furthermore, our empirical results demonstrate that the derived E2Former mitigates the computational challenges of existing approaches without compromising the ability to capture detailed geometric information. This development could suggest a promising direction for scalable and efficient molecular modeling.

IC-Portrait: In-Context Matching for View-Consistent Personalized Portrait

Existing diffusion models show great potential for identity-preserving generation. However, personalized portrait generation remains challenging due to the diversity in user profiles, including variations in appearance and lighting conditions. To address these challenges, we propose IC-Portrait, a novel framework designed to accurately encode individual identities for personalized portrait generation. Our key insight is that pre-trained diffusion models are fast learners (e.g.,100 ~ 200 steps) for in-context dense correspondence matching, which motivates the two major designs of our IC-Portrait framework. Specifically, we reformulate portrait generation into two sub-tasks: 1) Lighting-Aware Stitching: we find that masking a high proportion of the input image, e.g., 80%, yields a highly effective self-supervisory representation learning of reference image lighting. 2) View-Consistent Adaptation: we leverage a synthetic view-consistent profile dataset to learn the in-context correspondence. The reference profile can then be warped into arbitrary poses for strong spatial-aligned view conditioning. Coupling these two designs by simply concatenating latents to form ControlNet-like supervision and modeling, enables us to significantly enhance the identity preservation fidelity and stability. Extensive evaluations demonstrate that IC-Portrait consistently outperforms existing state-of-the-art methods both quantitatively and qualitatively, with particularly notable improvements in visual qualities. Furthermore, IC-Portrait even demonstrates 3D-aware relighting capabilities.

SLC$^2$-SLAM: Semantic-guided Loop Closure with Shared Latent Code for NeRF SLAM

Targeting the notorious cumulative drift errors in NeRF SLAM, we propose a Semantic-guided Loop Closure with Shared Latent Code, dubbed SLC$^2$-SLAM. Especially, we argue that latent codes stored in many NeRF SLAM systems are not fully exploited, as they are only used for better reconstruction. In this paper, we propose a simple yet effective way to detect potential loops using the same latent codes as local features. To further improve the loop detection performance, we use the semantic information, which are also decoded from the same latent codes to guide the aggregation of local features. Finally, with the potential loops detected, we close them with a graph optimization followed by bundle adjustment to refine both the estimated poses and the reconstructed scene. To evaluate the performance of our SLC$^2$-SLAM, we conduct extensive experiments on Replica and ScanNet datasets. Our proposed semantic-guided loop closure significantly outperforms the pre-trained NetVLAD and ORB combined with Bag-of-Words, which are used in all the other NeRF SLAM with loop closure. As a result, our SLC$^2$-SLAM also demonstrated better tracking and reconstruction performance, especially in larger scenes with more loops, like ScanNet.

SnapMem: Snapshot-based 3D Scene Memory for Embodied Exploration and Reasoning

Constructing compact and informative 3D scene representations is essential for effective embodied exploration and reasoning, especially in complex environments over long periods. Existing scene representations, such as object-centric 3D scene graphs, have significant limitations. They oversimplify spatial relationships by modeling scenes as individual objects, with inter-object relationships described by restrictive texts, making it difficult to answer queries that require nuanced spatial understanding. Furthermore, these representations lack natural mechanisms for active exploration and memory management, which hampers their application to lifelong autonomy. In this work, we propose SnapMem, a novel snapshot-based scene representation serving as 3D scene memory for embodied agents. SnapMem employs informative images, termed Memory Snapshots, to capture rich visual information of explored regions. It also integrates frontier-based exploration by introducing Frontier Snapshots-glimpses of unexplored areas-that enable agents to make informed exploration decisions by considering both known and potential new information. Meanwhile, to support lifelong memory in active exploration settings, we further present an incremental construction pipeline for SnapMem, as well as an effective memory retrieval technique for memory management. Experimental results on three benchmarks demonstrate that SnapMem significantly enhances agents' exploration and reasoning capabilities in 3D environments over extended periods, highlighting its potential for advancing applications in embodied AI.

MegaPortrait: Revisiting Diffusion Control for High-fidelity Portrait Generation

We propose MegaPortrait. It's an innovative system for creating personalized portrait images in computer vision. It has three modules: Identity Net, Shading Net, and Harmonization Net. Identity Net generates learned identity using a customized model fine-tuned with source images. Shading Net re-renders portraits using extracted representations. Harmonization Net fuses pasted faces and the reference image's body for coherent results. Our approach with off-the-shelf Controlnets is better than state-of-the-art AI portrait products in identity preservation and image fidelity. MegaPortrait has a simple but effective design and we compare it with other methods and products to show its superiority.