An SO(3)-equivariant reciprocal-space neural potential for long-range interactions

Long-range electrostatic and polarization interactions play a central role in molecular and condensed-phase systems, yet remain fundamentally incompatible with locality-based machine-learning interatomic potentials. Although modern SO(3)-equivariant neural potentials achieve high accuracy for short-range chemistry, they cannot represent the anisotropic, slowly decaying multipolar correlations governing realistic materials, while existing long-range extensions either break SO(3) equivariance or fail to maintain energy-force consistency. Here we introduce EquiEwald, a unified neural interatomic potential that embeds an Ewald-inspired reciprocal-space formulation within an irreducible SO(3)-equivariant framework. By performing equivariant message passing in reciprocal space through learned equivariant k-space filters and an equivariant inverse transform, EquiEwald captures anisotropic, tensorial long-range correlations without sacrificing physical consistency. Across periodic and aperiodic benchmarks, EquiEwald captures long-range electrostatic behavior consistent with ab initio reference data and consistently improves energy and force accuracy, data efficiency, and long-range extrapolation. These results establish EquiEwald as a physically principled paradigm for long-range-capable machine-learning interatomic potentials.

Equivariant Evidential Deep Learning for Interatomic Potentials

Uncertainty quantification (UQ) is critical for assessing the reliability of machine learning interatomic potentials (MLIPs) in molecular dynamics (MD) simulations, identifying extrapolation regimes and enabling uncertainty-aware workflows such as active learning for training dataset construction. Existing UQ approaches for MLIPs are often limited by high computational cost or suboptimal performance. Evidential deep learning (EDL) provides a theoretically grounded single-model alternative that determines both aleatoric and epistemic uncertainty in a single forward pass. However, extending evidential formulations from scalar targets to vector-valued quantities such as atomic forces introduces substantial challenges, particularly in maintaining statistical self-consistency under rotational transformations. To address this, we propose \textit{Equivariant Evidential Deep Learning for Interatomic Potentials} ($\text{e}^2$IP), a backbone-agnostic framework that models atomic forces and their uncertainty jointly by representing uncertainty as a full $3\times3$ symmetric positive definite covariance tensor that transforms equivariantly under rotations. Experiments on diverse molecular benchmarks show that $\text{e}^2$IP provides a stronger accuracy-efficiency-reliability balance than the non-equivariant evidential baseline and the widely used ensemble method. It also achieves better data efficiency through the fully equivariant architecture while retaining single-model inference efficiency.

Probing Scientific General Intelligence of LLMs with Scientist-Aligned Workflows

Despite advances in scientific AI, a coherent framework for Scientific General Intelligence (SGI)-the ability to autonomously conceive, investigate, and reason across scientific domains-remains lacking. We present an operational SGI definition grounded in the Practical Inquiry Model (PIM: Deliberation, Conception, Action, Perception) and operationalize it via four scientist-aligned tasks: deep research, idea generation, dry/wet experiments, and experimental reasoning. SGI-Bench comprises over 1,000 expert-curated, cross-disciplinary samples inspired by Science's 125 Big Questions, enabling systematic evaluation of state-of-the-art LLMs. Results reveal gaps: low exact match (10--20%) in deep research despite step-level alignment; ideas lacking feasibility and detail; high code executability but low execution result accuracy in dry experiments; low sequence fidelity in wet protocols; and persistent multimodal comparative-reasoning challenges. We further introduce Test-Time Reinforcement Learning (TTRL), which optimizes retrieval-augmented novelty rewards at inference, enhancing hypothesis novelty without reference answer. Together, our PIM-grounded definition, workflow-centric benchmark, and empirical insights establish a foundation for AI systems that genuinely participate in scientific discovery.

Iterative Pretraining Framework for Interatomic Potentials

Machine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physical science. However, their performance often relies on large-scale labeled training data. While existing pretraining strategies can improve model performance, they often suffer from a mismatch between the objectives of pretraining and downstream tasks or rely on extensive labeled datasets and increasingly complex architectures to achieve broad generalization. To address these challenges, we propose Iterative Pretraining for Interatomic Potentials (IPIP), a framework designed to iteratively improve the predictive performance of MLIP models. IPIP incorporates a forgetting mechanism to prevent iterative training from converging to suboptimal local minima. Unlike general-purpose foundation models, which frequently underperform on specialized tasks due to a trade-off between generality and system-specific accuracy, IPIP achieves higher accuracy and efficiency using lightweight architectures. Compared to general-purpose force fields, this approach achieves over 80% reduction in prediction error and up to 4x speedup in the challenging Mo-S-O system, enabling fast and accurate simulations.

Contrastive Learning for Low-light Raw Denoising

Image/video denoising in low-light scenes is an extremely challenging problem due to limited photon count and high noise. In this paper, we propose a novel approach with contrastive learning to address this issue. Inspired by the success of contrastive learning used in some high-level computer vision tasks, we bring in this idea to the low-level denoising task. In order to achieve this goal, we introduce a new denoising contrastive regularization (DCR) to exploit the information of noisy images and clean images. In the feature space, DCR makes the denoised image closer to the clean image and far away from the noisy image. In addition, we build a new feature embedding network called Wnet, which is more effective to extract high-frequency information. We conduct the experiments on a real low-light dataset that captures still images taken on a moonless clear night in 0.6 millilux and videos under starlight (no moon present, <0.001 lux). The results show that our method can achieve a higher PSNR and better visual quality compared with existing methods

TAOTF: A Two-stage Approximately Orthogonal Training Framework in Deep Neural Networks

The orthogonality constraints, including the hard and soft ones, have been used to normalize the weight matrices of Deep Neural Network (DNN) models, especially the Convolutional Neural Network (CNN) and Vision Transformer (ViT), to reduce model parameter redundancy and improve training stability. However, the robustness to noisy data of these models with constraints is not always satisfactory. In this work, we propose a novel two-stage approximately orthogonal training framework (TAOTF) to find a trade-off between the orthogonal solution space and the main task solution space to solve this problem in noisy data scenarios. In the first stage, we propose a novel algorithm called polar decomposition-based orthogonal initialization (PDOI) to find a good initialization for the orthogonal optimization. In the second stage, unlike other existing methods, we apply soft orthogonal constraints for all layers of DNN model. We evaluate the proposed model-agnostic framework both on the natural image and medical image datasets, which show that our method achieves stable and superior performances to existing methods.