Daily Papers

Classical force fields (FF) based on machine learning (ML) methods show great potential for large scale simulations of materials. MLFFs have hitherto largely been designed and fitted for specific systems and are not usually transferable to chemistries beyond the specific training set. We develop a unified atomisitic line graph neural network-based FF (ALIGNN-FF) that can model both structurally and chemically diverse materials with any combination of 89 elements from the periodic table. To train the ALIGNN-FF model, we use the JARVIS-DFT dataset which contains around 75000 materials and 4 million energy-force entries, out of which 307113 are used in the training. We demonstrate the applicability of this method for fast optimization of atomic structures in the crystallography open database and by predicting accurate crystal structures using genetic algorithm for alloys.

Real-image super-resolution (Real-ISR) seeks to recover HR images from LR inputs with mixed, unknown degradations. While diffusion models surpass GANs in perceptual quality, they under-reconstruct high-frequency (HF) details due to a low-frequency (LF) bias and a depth-wise "low-first, high-later" hierarchy. We introduce FRAMER, a plug-and-play training scheme that exploits diffusion priors without changing the backbone or inference. At each denoising step, the final-layer feature map teaches all intermediate layers. Teacher and student feature maps are decomposed into LF/HF bands via FFT masks to align supervision with the model's internal frequency hierarchy. For LF, an Intra Contrastive Loss (IntraCL) stabilizes globally shared structure. For HF, an Inter Contrastive Loss (InterCL) sharpens instance-specific details using random-layer and in-batch negatives. Two adaptive modulators, Frequency-based Adaptive Weight (FAW) and Frequency-based Alignment Modulation (FAM), reweight per-layer LF/HF signals and gate distillation by current similarity. Across U-Net and DiT backbones (e.g., Stable Diffusion 2, 3), FRAMER consistently improves PSNR/SSIM and perceptual metrics (LPIPS, NIQE, MANIQA, MUSIQ). Ablations validate the final-layer teacher and random-layer negatives.

Multimodal Large Language Models (MLLMs) mainly fall into two architectures, each involving a trade-off between training and inference efficiency: embedding space alignment (e.g., LLaVA-1.5) is inefficient during inference, while cross-attention space alignment (e.g., Flamingo) is inefficient in training. In this paper, we compare these two architectures and identify the key factors for building efficient MLLMs. A primary difference between them lies in how attention is applied to visual tokens, particularly in their interactions with each other. To investigate whether attention among visual tokens is necessary, we propose a new self-attention mechanism, NAAViT (No Attention Among Visual Tokens), which eliminates this type of attention. Our pilot experiment on LLaVA-1.5 shows that attention among visual tokens is highly redundant. Based on these insights, we introduce SAISA (Self-Attention Input Space Alignment), a novel architecture that enhance both training and inference efficiency. SAISA directly aligns visual features with the input spaces of NAAViT self-attention blocks, reducing computational overhead in both self-attention blocks and feed-forward networks (FFNs). Using the same configuration as LLaVA-1.5, SAISA reduces inference FLOPs by 66\% and training budget by 26\%, while achieving superior performance in terms of accuracy. Comprehensive ablation studies further validate the effectiveness of SAISA across various LLMs and visual encoders. The code and model will be publicly available at https://github.com/icip-cas/SAISA.

Existing reinforcement learning (RL) approaches treat large language models (LLMs) as a single unified policy, overlooking their internal mechanisms. Understanding how policy evolves across layers and modules is therefore crucial for enabling more targeted optimization and raveling out complex reasoning mechanisms. In this paper, we decompose the language model policy by leveraging the intrinsic split of the Transformer residual stream and the equivalence between the composition of hidden states with the unembedding matrix and the resulting samplable policy. This decomposition reveals Internal Layer Policies, corresponding to contributions from individual layers, and Internal Modular Policies, which align with the self-attention and feed-forward network (FFN) components within each layer. By analyzing the entropy of internal policy, we find that: (a) Early layers keep high entropy for exploration, top layers converge to near-zero entropy for refinement, with convergence patterns varying across model series. (b) LLama's prediction space rapidly converges in the final layer, whereas Qwen-series models, especially Qwen3, exhibit a more human-like, progressively structured reasoning pattern. Motivated by these findings, we propose Bottom-up Policy Optimization (BuPO), a novel RL paradigm that directly optimizes the internal layer policy during early training. By aligning training objective at lower layer, BuPO reconstructs foundational reasoning capabilities and achieves superior performance. Extensive experiments on complex reasoning benchmarks demonstrates the effectiveness of our method. Our code is available at https://github.com/Trae1ounG/BuPO.

Large-scale text-to-image diffusion models, while powerful, suffer from prohibitive computational cost. Existing one-shot network pruning methods can hardly be directly applied to them due to the iterative denoising nature of diffusion models. To bridge the gap, this paper presents OBS-Diff, a novel one-shot pruning framework that enables accurate and training-free compression of large-scale text-to-image diffusion models. Specifically, (i) OBS-Diff revitalizes the classic Optimal Brain Surgeon (OBS), adapting it to the complex architectures of modern diffusion models and supporting diverse pruning granularity, including unstructured, N:M semi-structured, and structured (MHA heads and FFN neurons) sparsity; (ii) To align the pruning criteria with the iterative dynamics of the diffusion process, by examining the problem from an error-accumulation perspective, we propose a novel timestep-aware Hessian construction that incorporates a logarithmic-decrease weighting scheme, assigning greater importance to earlier timesteps to mitigate potential error accumulation; (iii) Furthermore, a computationally efficient group-wise sequential pruning strategy is proposed to amortize the expensive calibration process. Extensive experiments show that OBS-Diff achieves state-of-the-art one-shot pruning for diffusion models, delivering inference acceleration with minimal degradation in visual quality.