Daily Papers

Density Functional Theory (DFT) is the most widely used electronic structure method for predicting the properties of molecules and materials. Although DFT is, in principle, an exact reformulation of the Schr\"odinger equation, practical applications rely on approximations to the unknown exchange-correlation (XC) functional. Most existing XC functionals are constructed using a limited set of increasingly complex, hand-crafted features that improve accuracy at the expense of computational efficiency. Yet, no current approximation achieves the accuracy and generality for predictive modeling of laboratory experiments at chemical accuracy -- typically defined as errors below 1 kcal/mol. In this work, we present Skala, a modern deep learning-based XC functional that bypasses expensive hand-designed features by learning representations directly from data. Skala achieves chemical accuracy for atomization energies of small molecules while retaining the computational efficiency typical of semi-local DFT. This performance is enabled by training on an unprecedented volume of high-accuracy reference data generated using computationally intensive wavefunction-based methods. Notably, Skala systematically improves with additional training data covering diverse chemistry. By incorporating a modest amount of additional high-accuracy data tailored to chemistry beyond atomization energies, Skala achieves accuracy competitive with the best-performing hybrid functionals across general main group chemistry, at the cost of semi-local DFT. As the training dataset continues to expand, Skala is poised to further enhance the predictive power of first-principles simulations.

Protein structure prediction is pivotal for understanding the structure-function relationship of proteins, advancing biological research, and facilitating pharmaceutical development and experimental design. While deep learning methods and the expanded availability of experimental 3D protein structures have accelerated structure prediction, the dynamic nature of protein structures has received limited attention. This study introduces an innovative 4D diffusion model incorporating molecular dynamics (MD) simulation data to learn dynamic protein structures. Our approach is distinguished by the following components: (1) a unified diffusion model capable of generating dynamic protein structures, including both the backbone and side chains, utilizing atomic grouping and side-chain dihedral angle predictions; (2) a reference network that enhances structural consistency by integrating the latent embeddings of the initial 3D protein structures; and (3) a motion alignment module aimed at improving temporal structural coherence across multiple time steps. To our knowledge, this is the first diffusion-based model aimed at predicting protein trajectories across multiple time steps simultaneously. Validation on benchmark datasets demonstrates that our model exhibits high accuracy in predicting dynamic 3D structures of proteins containing up to 256 amino acids over 32 time steps, effectively capturing both local flexibility in stable states and significant conformational changes.

Recent self-rewarding large language models (LLM) have successfully applied LLM-as-a-Judge to iteratively improve the alignment performance without the need of human annotations for preference data. These methods commonly utilize the same LLM to act as both the policy model (which generates responses) and the reward model (which scores and ranks those responses). The ranked responses are then used as preference pairs to train the LLM via direct alignment technologies (e.g. DPO). However, it is noteworthy that throughout this process, there is no guarantee of accuracy in the rewarding and ranking, which is critical for ensuring accurate rewards and high-quality preference data. Empirical results from relatively small LLMs (e.g., 7B parameters) also indicate that improvements from self-rewarding may diminish after several iterations in certain situations, which we hypothesize is due to accumulated bias in the reward system. This bias can lead to unreliable preference data for training the LLM. To address this issue, we first formulate and analyze the generalized iterative preference fine-tuning framework for self-rewarding language model. We then introduce the regularization to this generalized framework to mitigate the overconfident preference labeling in the self-rewarding process. Based on this theoretical insight, we propose a Consistency Regularized sElf-rewarding lAnguage Model (CREAM) that leverages the rewarding consistency across different iterations to regularize the self-rewarding training, helping the model to learn from more reliable preference data. With this explicit regularization, our empirical results demonstrate the superiority of CREAM in improving both reward consistency and alignment performance. The code is publicly available at https://github.com/Raibows/CREAM.

Recently, Glyph-ByT5 has achieved highly accurate visual text rendering performance in graphic design images. However, it still focuses solely on English and performs relatively poorly in terms of visual appeal. In this work, we address these two fundamental limitations by presenting Glyph-ByT5-v2 and Glyph-SDXL-v2, which not only support accurate visual text rendering for 10 different languages but also achieve much better aesthetic quality. To achieve this, we make the following contributions: (i) creating a high-quality multilingual glyph-text and graphic design dataset consisting of more than 1 million glyph-text pairs and 10 million graphic design image-text pairs covering nine other languages, (ii) building a multilingual visual paragraph benchmark consisting of 1,000 prompts, with 100 for each language, to assess multilingual visual spelling accuracy, and (iii) leveraging the latest step-aware preference learning approach to enhance the visual aesthetic quality. With the combination of these techniques, we deliver a powerful customized multilingual text encoder, Glyph-ByT5-v2, and a strong aesthetic graphic generation model, Glyph-SDXL-v2, that can support accurate spelling in 10 different languages. We perceive our work as a significant advancement, considering that the latest DALL-E3 and Ideogram 1.0 still struggle with the multilingual visual text rendering task.

Recent advances in text-to-image generation have primarily relied on extensive datasets and parameter-heavy architectures. These requirements severely limit accessibility for researchers and practitioners who lack substantial computational resources. In this paper, we introduce \model, an efficient training paradigm for image generation models that uses knowledge distillation (KD) and Direct Preference Optimization (DPO). Drawing inspiration from the success of data KD techniques widely adopted in Multi-Modal Large Language Models (MLLMs), LightGen distills knowledge from state-of-the-art (SOTA) text-to-image models into a compact Masked Autoregressive (MAR) architecture with only 0.7B parameters. Using a compact synthetic dataset of just 2M high-quality images generated from varied captions, we demonstrate that data diversity significantly outweighs data volume in determining model performance. This strategy dramatically reduces computational demands and reduces pre-training time from potentially thousands of GPU-days to merely 88 GPU-days. Furthermore, to address the inherent shortcomings of synthetic data, particularly poor high-frequency details and spatial inaccuracies, we integrate the DPO technique that refines image fidelity and positional accuracy. Comprehensive experiments confirm that LightGen achieves image generation quality comparable to SOTA models while significantly reducing computational resources and expanding accessibility for resource-constrained environments. Code is available at https://github.com/XianfengWu01/LightGen