Daily Papers

Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes. In this work, we introduce BAMBOO (ByteDance AI Molecular Simulation Booster), a novel framework for molecular dynamics (MD) simulations, with a demonstration of its capabilities in the context of liquid electrolytes for lithium batteries. We design a physics-inspired graph equivariant transformer architecture as the backbone of BAMBOO to learn from quantum mechanical simulations. Additionally, we pioneer an ensemble knowledge distillation approach and apply it on MLFFs to improve the stability of MD simulations. Finally, we propose the density alignment algorithm to align BAMBOO with experimental measurements. BAMBOO demonstrates state-of-the-art accuracy in predicting key electrolyte properties such as density, viscosity, and ionic conductivity across various solvents and salt combinations. Our current model, trained on more than 15 chemical species, achieves the average density error of 0.01 g/cm^3 on various compositions compared with experimental data. Moreover, our model demonstrates transferability to molecules not included in the quantum mechanical dataset. We envision this work as paving the way to a "universal MLFF" capable of simulating properties of common organic liquids.

Large language models (LLMs) excel in various tasks but face deployment challenges due to hardware constraints. We propose density-aware post-training weight-only quantization (DAQ), which has two stages: 1) density-centric alignment, which identifies the center of high-density weights and centers the dynamic range on this point to align high-density weight regions with floating-point high-precision regions; 2) learnable dynamic range adjustment, which adjusts the dynamic range by optimizing quantization parameters (i.e., scale and zero-point) based on the impact of weights on the model output. Experiments on LLaMA and LLaMA-2 show that DAQ consistently outperforms the best baseline method, reducing perplexity loss by an average of 22.8% on LLaMA and 19.6% on LLaMA-2. Our code is available at https://github.com/LuoYingSong/DAQ.

Diffusion models have emerged as a powerful class of generative models, capable of producing high-quality images by mapping noise to a data distribution. However, recent findings suggest that image likelihood does not align with perceptual quality: high-likelihood samples tend to be smooth, while lower-likelihood ones are more detailed. Controlling sample density is thus crucial for balancing realism and detail. In this paper, we analyze an existing technique, Prior Guidance, which scales the latent code to influence image detail. We introduce score alignment, a condition that explains why this method works and show that it can be tractably checked for any continuous normalizing flow model. We then propose Density Guidance, a principled modification of the generative ODE that enables exact log-density control during sampling. Finally, we extend Density Guidance to stochastic sampling, ensuring precise log-density control while allowing controlled variation in structure or fine details. Our experiments demonstrate that these techniques provide fine-grained control over image detail without compromising sample quality.

In this work, we tackle the limitations of current LiDAR-based 3D object detection systems, which are hindered by a restricted class vocabulary and the high costs associated with annotating new object classes. Our exploration of open-vocabulary (OV) learning in urban environments aims to capture novel instances using pre-trained vision-language models (VLMs) with multi-sensor data. We design and benchmark a set of four potential solutions as baselines, categorizing them into either top-down or bottom-up approaches based on their input data strategies. While effective, these methods exhibit certain limitations, such as missing novel objects in 3D box estimation or applying rigorous priors, leading to biases towards objects near the camera or of rectangular geometries. To overcome these limitations, we introduce a universal Find n' Propagate approach for 3D OV tasks, aimed at maximizing the recall of novel objects and propagating this detection capability to more distant areas thereby progressively capturing more. In particular, we utilize a greedy box seeker to search against 3D novel boxes of varying orientations and depth in each generated frustum and ensure the reliability of newly identified boxes by cross alignment and density ranker. Additionally, the inherent bias towards camera-proximal objects is alleviated by the proposed remote simulator, which randomly diversifies pseudo-labeled novel instances in the self-training process, combined with the fusion of base samples in the memory bank. Extensive experiments demonstrate a 53% improvement in novel recall across diverse OV settings, VLMs, and 3D detectors. Notably, we achieve up to a 3.97-fold increase in Average Precision (AP) for novel object classes. The source code is made available at https://github.com/djamahl99/findnpropagate.

We present COREA, the first unified framework that jointly learns relightable 3D Gaussians and a Signed Distance Field (SDF) for accurate geometry reconstruction and faithful relighting. While recent 3D Gaussian Splatting (3DGS) methods have extended toward mesh reconstruction and physically-based rendering (PBR), their geometry is still learned from 2D renderings, leading to coarse surfaces and unreliable BRDF-lighting decomposition. To address these limitations, COREA introduces a coarse-to-fine bidirectional 3D-to-3D alignment strategy that allows geometric signals to be learned directly in 3D space. Within this strategy, depth provides coarse alignment between the two representations, while depth gradients and normals refine fine-scale structure, and the resulting geometry supports stable BRDF-lighting decomposition. A density-control mechanism further stabilizes Gaussian growth, balancing geometric fidelity with memory efficiency. Experiments on standard benchmarks demonstrate that COREA achieves superior performance in novel-view synthesis, mesh reconstruction, and PBR within a unified framework.

Adapting a pretrained diffusion model to new objectives at inference time remains an open problem in generative modeling. Existing steering methods suffer from inaccurate value estimation, especially at high noise levels, which biases guidance. Moreover, information from past runs is not reused to improve sample quality, resulting in inefficient use of compute. Inspired by the success of Monte Carlo Tree Search, we address these limitations by casting inference-time alignment as a search problem that reuses past computations. We introduce a tree-based approach that samples from the reward-aligned target density by propagating terminal rewards back through the diffusion chain and iteratively refining value estimates with each additional generation. Our proposed method, Diffusion Tree Sampling (DTS), produces asymptotically exact samples from the target distribution in the limit of infinite rollouts, and its greedy variant, Diffusion Tree Search (DTS^star), performs a global search for high reward samples. On MNIST and CIFAR-10 class-conditional generation, DTS matches the FID of the best-performing baseline with up to 10times less compute. In text-to-image generation and language completion tasks, DTS^star effectively searches for high reward samples that match best-of-N with up to 5times less compute. By reusing information from previous generations, we get an anytime algorithm that turns additional compute into steadily better samples, providing a scalable approach for inference-time alignment of diffusion models.

Diffusion models have achieved great success in image generation tasks through iterative noise estimation. However, the heavy denoising process and complex neural networks hinder their low-latency applications in real-world scenarios. Quantization can effectively reduce model complexity, and post-training quantization (PTQ), which does not require fine-tuning, is highly promising in accelerating the denoising process. Unfortunately, we find that due to the highly dynamic distribution of activations in different denoising steps, existing PTQ methods for diffusion models suffer from distribution mismatch issues at both calibration sample level and reconstruction output level, which makes the performance far from satisfactory, especially in low-bit cases. In this paper, we propose Enhanced Distribution Alignment for Post-Training Quantization of Diffusion Models (EDA-DM) to address the above issues. Specifically, at the calibration sample level, we select calibration samples based on the density and diversity in the latent space, thus facilitating the alignment of their distribution with the overall samples; and at the reconstruction output level, we propose Fine-grained Block Reconstruction, which can align the outputs of the quantized model and the full-precision model at different network granularity. Extensive experiments demonstrate that EDA-DM outperforms the existing post-training quantization frameworks in both unconditional and conditional generation scenarios. At low-bit precision, the quantized models with our method even outperform the full-precision models on most datasets.

Normalizing Flows (NFs) are a class of generative models distinguished by a mathematically invertible architecture, where the forward pass transforms data into a latent space for density estimation, and the reverse pass generates new samples from this space. This characteristic creates an intrinsic synergy between representation learning and data generation. However, the generative quality of standard NFs is limited by poor semantic representations from log-likelihood optimization. To remedy this, we propose a novel alignment strategy that creatively leverages the invertibility of NFs: instead of regularizing the forward pass, we align the intermediate features of the generative (reverse) pass with representations from a powerful vision foundation model, demonstrating superior effectiveness over naive alignment. We also introduce a novel training-free, test-time optimization algorithm for classification, which provides a more intrinsic evaluation of the NF's embedded semantic knowledge. Comprehensive experiments demonstrate that our approach accelerates the training of NFs by over 3.3times, while simultaneously delivering significant improvements in both generative quality and classification accuracy. New state-of-the-art results for NFs are established on ImageNet 64times64 and 256times256. Our code is available at https://github.com/MCG-NJU/FlowBack.

Iron inclusions embedded inside dust grains play a crucial role in both internal alignment (IA) via Barnett relaxation and external alignment via the MAgnetically Enhanced RAdiative Torque (MRAT) mechanism. Moreover, inelastic relaxation is predicted to dominate over Barnett relaxation in driving the IA of micron-sized and very large grains above 10mu m (VLGs). Yet, a detailed modeling of polarized thermal dust emission from Class 0/I Young Stellar Objects (YSOs) taking into account these effects and their observational constraints is still lacking. In this paper, we update the POLARIS code and use it to perform synthetic dust polarization modeling for MHD simulations of an intermediate-mass YSO. Results will be post-processed with CASA to confront ALMA polarimetric observations. We found that to reproduce the high polarization degree of p sim 5-30% observed in protostellar envelopes by ALMA, micron-sized and VLGs must contain iron inclusions with N_{rm cl} sim 5 - 10^{3} iron atoms per cluster, assuming 30% of iron abundance locked inside dust grains under the cluster form. Inside the inner sim 500 au region, inelastic relaxation must participate in driving the grain internal alignment, and grains must contain larger iron inclusions of N_{rm cl} sim 10^{2}-10^{4} and grow beyond geq 10mu m to reproduce sim 3-10% of dust polarization observed by ALMA. But given such a combination, the internal alignment and MRAT efficiency acting on VLGs still decrease toward the center, inducing the decrease of p(%) with increasing gas density, reaching p sim 1% inside the disk.

Scaling up model and data size has been quite successful for the evolution of LLMs. However, the scaling law for the diffusion based text-to-image (T2I) models is not fully explored. It is also unclear how to efficiently scale the model for better performance at reduced cost. The different training settings and expensive training cost make a fair model comparison extremely difficult. In this work, we empirically study the scaling properties of diffusion based T2I models by performing extensive and rigours ablations on scaling both denoising backbones and training set, including training scaled UNet and Transformer variants ranging from 0.4B to 4B parameters on datasets upto 600M images. For model scaling, we find the location and amount of cross attention distinguishes the performance of existing UNet designs. And increasing the transformer blocks is more parameter-efficient for improving text-image alignment than increasing channel numbers. We then identify an efficient UNet variant, which is 45% smaller and 28% faster than SDXL's UNet. On the data scaling side, we show the quality and diversity of the training set matters more than simply dataset size. Increasing caption density and diversity improves text-image alignment performance and the learning efficiency. Finally, we provide scaling functions to predict the text-image alignment performance as functions of the scale of model size, compute and dataset size.

Drawing upon recent advances in language model alignment, we formulate offline Reinforcement Learning as a two-stage optimization problem: First pretraining expressive generative policies on reward-free behavior datasets, then fine-tuning these policies to align with task-specific annotations like Q-values. This strategy allows us to leverage abundant and diverse behavior data to enhance generalization and enable rapid adaptation to downstream tasks using minimal annotations. In particular, we introduce Efficient Diffusion Alignment (EDA) for solving continuous control problems. EDA utilizes diffusion models for behavior modeling. However, unlike previous approaches, we represent diffusion policies as the derivative of a scalar neural network with respect to action inputs. This representation is critical because it enables direct density calculation for diffusion models, making them compatible with existing LLM alignment theories. During policy fine-tuning, we extend preference-based alignment methods like Direct Preference Optimization (DPO) to align diffusion behaviors with continuous Q-functions. Our evaluation on the D4RL benchmark shows that EDA exceeds all baseline methods in overall performance. Notably, EDA maintains about 95\% of performance and still outperforms several baselines given only 1\% of Q-labelled data during fine-tuning.

Deep neural networks (DNNs) trained for image denoising are able to generate high-quality samples with score-based reverse diffusion algorithms. These impressive capabilities seem to imply an escape from the curse of dimensionality, but recent reports of memorization of the training set raise the question of whether these networks are learning the "true" continuous density of the data. Here, we show that two DNNs trained on non-overlapping subsets of a dataset learn nearly the same score function, and thus the same density, when the number of training images is large enough. In this regime of strong generalization, diffusion-generated images are distinct from the training set, and are of high visual quality, suggesting that the inductive biases of the DNNs are well-aligned with the data density. We analyze the learned denoising functions and show that the inductive biases give rise to a shrinkage operation in a basis adapted to the underlying image. Examination of these bases reveals oscillating harmonic structures along contours and in homogeneous regions. We demonstrate that trained denoisers are inductively biased towards these geometry-adaptive harmonic bases since they arise not only when the network is trained on photographic images, but also when it is trained on image classes supported on low-dimensional manifolds for which the harmonic basis is suboptimal. Finally, we show that when trained on regular image classes for which the optimal basis is known to be geometry-adaptive and harmonic, the denoising performance of the networks is near-optimal.

Flow matching has emerged as a powerful generative modeling approach with flexible choices of source distribution. While Gaussian distributions are commonly used, the potential for better alternatives in high-dimensional data generation remains largely unexplored. In this paper, we propose a novel 2D simulation that captures high-dimensional geometric properties in an interpretable 2D setting, enabling us to analyze the learning dynamics of flow matching during training. Based on this analysis, we derive several key insights about flow matching behavior: (1) density approximation can paradoxically degrade performance due to mode discrepancy, (2) directional alignment suffers from path entanglement when overly concentrated, (3) Gaussian's omnidirectional coverage ensures robust learning, and (4) norm misalignment incurs substantial learning costs. Building on these insights, we propose a practical framework that combines norm-aligned training with directionally-pruned sampling. This approach maintains the robust omnidirectional supervision essential for stable flow learning, while eliminating initializations in data-sparse regions during inference. Importantly, our pruning strategy can be applied to any flow matching model trained with a Gaussian source, providing immediate performance gains without the need for retraining. Empirical evaluations demonstrate consistent improvements in both generation quality and sampling efficiency. Our findings provide practical insights and guidelines for source distribution design and introduce a readily applicable technique for improving existing flow matching models. Our code is available at https://github.com/kwanseokk/SourceFM.

The programming skill is one crucial ability for Large Language Models (LLMs), necessitating a deep understanding of programming languages (PLs) and their correlation with natural languages (NLs). We examine the impact of pre-training data on code-focused LLMs' performance by assessing the comment density as a measure of PL-NL alignment. Given the scarcity of code-comment aligned data in pre-training corpora, we introduce a novel data augmentation method that generates comments for existing code, coupled with a data filtering strategy that filters out code data poorly correlated with natural language. We conducted experiments on three code-focused LLMs and observed consistent improvements in performance on two widely-used programming skill benchmarks. Notably, the model trained on the augmented data outperformed both the model used for generating comments and the model further trained on the data without augmentation.

Feed-forward 3D Gaussian Splatting (3DGS) has emerged as a highly effective solution for novel view synthesis. Existing methods predominantly rely on a pixel-aligned Gaussian prediction paradigm, where each 2D pixel is mapped to a 3D Gaussian. We rethink this widely adopted formulation and identify several inherent limitations: it renders the reconstructed 3D models heavily dependent on the number of input views, leads to view-biased density distributions, and introduces alignment errors, particularly when source views contain occlusions or low texture. To address these challenges, we introduce VolSplat, a new multi-view feed-forward paradigm that replaces pixel alignment with voxel-aligned Gaussians. By directly predicting Gaussians from a predicted 3D voxel grid, it overcomes pixel alignment's reliance on error-prone 2D feature matching, ensuring robust multi-view consistency. Furthermore, it enables adaptive control over Gaussian density based on 3D scene complexity, yielding more faithful Gaussian point clouds, improved geometric consistency, and enhanced novel-view rendering quality. Experiments on widely used benchmarks including RealEstate10K and ScanNet demonstrate that VolSplat achieves state-of-the-art performance while producing more plausible and view-consistent Gaussian reconstructions. In addition to superior results, our approach establishes a more scalable framework for feed-forward 3D reconstruction with denser and more robust representations, paving the way for further research in wider communities. The video results, code and trained models are available on our project page: https://lhmd.top/volsplat.

Vision and Language (VL) models offer an effective method for aligning representation spaces of images and text, leading to numerous applications such as cross-modal retrieval, visual question answering, captioning, and more. However, the aligned image-text spaces learned by all the popular VL models are still suffering from the so-called `object bias' - their representations behave as `bags of nouns', mostly ignoring or downsizing the attributes, relations, and states of objects described/appearing in texts/images. Although some great attempts at fixing these `compositional reasoning' issues were proposed in the recent literature, the problem is still far from being solved. In this paper, we uncover two factors limiting the VL models' compositional reasoning performance. These two factors are properties of the paired VL dataset used for finetuning and pre-training the VL model: (i) the caption quality, or in other words `image-alignment', of the texts; and (ii) the `density' of the captions in the sense of mentioning all the details appearing on the image. We propose a fine-tuning approach for automatically treating these factors leveraging a standard VL dataset (CC3M). Applied to CLIP, we demonstrate its significant compositional reasoning performance increase of up to sim27% over the base model, up to sim20% over the strongest baseline, and by 6.7% on average.

The most advanced text-to-image (T2I) models require significant training costs (e.g., millions of GPU hours), seriously hindering the fundamental innovation for the AIGC community while increasing CO2 emissions. This paper introduces PIXART-alpha, a Transformer-based T2I diffusion model whose image generation quality is competitive with state-of-the-art image generators (e.g., Imagen, SDXL, and even Midjourney), reaching near-commercial application standards. Additionally, it supports high-resolution image synthesis up to 1024px resolution with low training cost, as shown in Figure 1 and 2. To achieve this goal, three core designs are proposed: (1) Training strategy decomposition: We devise three distinct training steps that separately optimize pixel dependency, text-image alignment, and image aesthetic quality; (2) Efficient T2I Transformer: We incorporate cross-attention modules into Diffusion Transformer (DiT) to inject text conditions and streamline the computation-intensive class-condition branch; (3) High-informative data: We emphasize the significance of concept density in text-image pairs and leverage a large Vision-Language model to auto-label dense pseudo-captions to assist text-image alignment learning. As a result, PIXART-alpha's training speed markedly surpasses existing large-scale T2I models, e.g., PIXART-alpha only takes 10.8% of Stable Diffusion v1.5's training time (675 vs. 6,250 A100 GPU days), saving nearly \300,000 (26,000 vs. \320,000) and reducing 90% CO2 emissions. Moreover, compared with a larger SOTA model, RAPHAEL, our training cost is merely 1%. Extensive experiments demonstrate that PIXART-\alpha excels in image quality, artistry, and semantic control. We hope PIXART-\alpha$ will provide new insights to the AIGC community and startups to accelerate building their own high-quality yet low-cost generative models from scratch.

Cross-platform adaptation in event-based dense perception is crucial for deploying event cameras across diverse settings, such as vehicles, drones, and quadrupeds, each with unique motion dynamics, viewpoints, and class distributions. In this work, we introduce EventFly, a framework for robust cross-platform adaptation in event camera perception. Our approach comprises three key components: i) Event Activation Prior (EAP), which identifies high-activation regions in the target domain to minimize prediction entropy, fostering confident, domain-adaptive predictions; ii) EventBlend, a data-mixing strategy that integrates source and target event voxel grids based on EAP-driven similarity and density maps, enhancing feature alignment; and iii) EventMatch, a dual-discriminator technique that aligns features from source, target, and blended domains for better domain-invariant learning. To holistically assess cross-platform adaptation abilities, we introduce EXPo, a large-scale benchmark with diverse samples across vehicle, drone, and quadruped platforms. Extensive experiments validate our effectiveness, demonstrating substantial gains over popular adaptation methods. We hope this work can pave the way for more adaptive, high-performing event perception across diverse and complex environments.

Existing vision-based 3D occupancy prediction methods are inherently limited in accuracy due to their exclusive reliance on street-view imagery, neglecting the potential benefits of incorporating satellite views. We propose SA-Occ, the first Satellite-Assisted 3D occupancy prediction model, which leverages GPS & IMU to integrate historical yet readily available satellite imagery into real-time applications, effectively mitigating limitations of ego-vehicle perceptions, involving occlusions and degraded performance in distant regions. To address the core challenges of cross-view perception, we propose: 1) Dynamic-Decoupling Fusion, which resolves inconsistencies in dynamic regions caused by the temporal asynchrony between satellite and street views; 2) 3D-Proj Guidance, a module that enhances 3D feature extraction from inherently 2D satellite imagery; and 3) Uniform Sampling Alignment, which aligns the sampling density between street and satellite views. Evaluated on Occ3D-nuScenes, SA-Occ achieves state-of-the-art performance, especially among single-frame methods, with a 39.05% mIoU (a 6.97% improvement), while incurring only 6.93 ms of additional latency per frame. Our code and newly curated dataset are available at https://github.com/chenchen235/SA-Occ.