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Learning 3D Anisotropic Noise Distributions Improves Molecular Force Field Modeling

Liu, Xixian, Jiao, Rui, Liu, Zhiyuan, Liu, Yurou, Liu, Yang, Lu, Ziheng, Huang, Wenbing, Zhang, Yang, Cao, Yixin

arXiv.org Machine Learning

Coordinate denoising has emerged as a promising method for 3D molecular pretraining due to its theoretical connection to learning molecular force field. However, existing denoising methods rely on oversimplied molecular dynamics that assume atomic motions to be isotropic and homoscedastic. To address these limitations, we propose a novel denoising framework AniDS: Anisotropic Variational Autoencoder for 3D Molecular Denoising. AniDS introduces a structure-aware anisotropic noise generator that can produce atom-specific, full covariance matrices for Gaussian noise distributions to better reflect directional and structural variability in molecular systems. These covariances are derived from pairwise atomic interactions as anisotropic corrections to an isotropic base. Our design ensures that the resulting covariance matrices are symmetric, positive semi-definite, and SO(3)-equivariant, while providing greater capacity to model complex molecular dynamics. Extensive experiments show that AniDS outperforms prior isotropic and homoscedastic denoising models and other leading methods on the MD17 and OC22 benchmarks, achieving average relative improvements of 8.9% and 6.2% in force prediction accuracy. Our case study on a crystal and molecule structure shows that AniDS adaptively suppresses noise along the bonding direction, consistent with physicochemical principles. Our code is available at https://github.com/ZeroKnighting/AniDS.





A Minimalist Method for Fine-tuning Text-to-Image Diffusion Models

Miao, Yanting, Loh, William, Poupart, Pacal, Kothawade, Suraj

arXiv.org Artificial Intelligence

Recent work uses reinforcement learning (RL) to fine-tune text-to-image diffusion models, improving text-image alignment and sample quality. However, existing approaches introduce unnecessary complexity: they cache the full sampling trajectory, depend on differentiable reward models or large preference datasets, or require specialized guidance techniques. Motivated by the "golden noise" hypothesis -- that certain initial noise samples can consistently yield superior alignment -- we introduce Noise PPO, a minimalist RL algorithm that leaves the pre-trained diffusion model entirely frozen and learns a prompt-conditioned initial noise generator. Our approach requires no trajectory storage, reward backpropagation, or complex guidance tricks. Extensive experiments show that optimizing the initial noise distribution consistently improves alignment and sample quality over the original model, with the most significant gains at low inference steps. As the number of inference steps increases, the benefit of noise optimization diminishes but remains present. These findings clarify the scope and limitations of the golden noise hypothesis and reinforce the practical value of minimalist RL fine-tuning for diffusion models.


Power side-channel leakage localization through adversarial training of deep neural networks

Gammell, Jimmy, Raghunathan, Anand, Roy, Kaushik

arXiv.org Artificial Intelligence

Supervised deep learning has emerged as an effective tool for carrying out power side-channel attacks on cryptographic implementations. While increasingly-powerful deep learning-based attacks are regularly published, comparatively-little work has gone into using deep learning to defend against these attacks. In this work we propose a technique for identifying which timesteps in a power trace are responsible for leaking a cryptographic key, through an adversarial game between a deep learning-based side-channel attacker which seeks to classify a sensitive variable from the power traces recorded during encryption, and a trainable noise generator which seeks to thwart this attack by introducing a minimal amount of noise into the power traces. We demonstrate on synthetic datasets that our method can outperform existing techniques in the presence of common countermeasures such as Boolean masking and trace desynchronization. Results on real datasets are weak because the technique is highly sensitive to hyperparameters and early-stop point, and we lack a holdout dataset with ground truth knowledge of leaking points for model selection. Nonetheless, we believe our work represents an important first step towards deep side-channel leakage localization without relying on strong assumptions about the implementation or the nature of its leakage. An open-source PyTorch implementation of our experiments is provided.


UnSeg: One Universal Unlearnable Example Generator is Enough against All Image Segmentation

Sun, Ye, Zhang, Hao, Zhang, Tiehua, Ma, Xingjun, Jiang, Yu-Gang

arXiv.org Artificial Intelligence

Image segmentation is a crucial vision task that groups pixels within an image into semantically meaningful segments, which is pivotal in obtaining a fine-grained understanding of real-world scenes. However, an increasing privacy concern exists regarding training large-scale image segmentation models on unauthorized private data. In this work, we exploit the concept of unlearnable examples to make images unusable to model training by generating and adding unlearnable noise into the original images. Particularly, we propose a novel Unlearnable Segmentation (UnSeg) framework to train a universal unlearnable noise generator that is capable of transforming any downstream images into their unlearnable version. The unlearnable noise generator is finetuned from the Segment Anything Model (SAM) via bilevel optimization on an interactive segmentation dataset towards minimizing the training error of a surrogate model that shares the same architecture with SAM but is trained from scratch. We empirically verify the effectiveness of UnSeg across 6 mainstream image segmentation tasks, 10 widely used datasets, and 7 different network architectures, and show that the unlearnable images can reduce the segmentation performance by a large margin. Our work provides useful insights into how to leverage foundation models in a data-efficient and computationally affordable manner to protect images against image segmentation models.