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Machine Learning Force Fields (MLFFs) are a promising alternative to expensive ab initio quantum mechanical molecular simulations. Given the diversity of chemical spaces that are of interest and the cost of generating new data, it is…

Machine Learning · Computer Science 2025-05-30 Tobias Kreiman , Aditi S. Krishnapriyan

Diffusion models achieve high-quality sample generation at the cost of a lengthy multistep inference procedure. To overcome this, diffusion distillation techniques produce student generators capable of matching or surpassing the teacher in…

Machine Learning · Computer Science 2024-12-04 Yanke Song , Jonathan Lorraine , Weili Nie , Karsten Kreis , James Lucas

For nearly the past 30 years, Centroid Molecular Dynamics (CMD) has proven to be a viable classical-like phase space formulation for the calculation of quantum dynamical properties. However, calculation of the centroid effective force…

Chemical Physics · Physics 2022-09-15 Timothy D. Loose , Patrick G. Sahrmann , Gregory A. Voth

Decision transformer based sequential policies have emerged as a powerful paradigm in offline reinforcement learning (RL), yet their efficacy remains constrained by the quality of static datasets and inherent architectural limitations.…

Machine Learning · Computer Science 2026-03-05 Yihao Qin , Yuanfei Wang , Hang Zhou , Peiran Liu , Hao Dong , Yiding Ji

Histopathology can help clinicians make accurate diagnoses, determine disease prognosis, and plan appropriate treatment strategies. As deep learning techniques prove successful in the medical domain, the primary challenges become limited…

Computer Vision and Pattern Recognition · Computer Science 2024-07-11 Zhe Li , Bernhard Kainz

While numerous methods achieving remarkable performance exist in the Object Detection literature, addressing data distribution shifts remains challenging. Continual Learning (CL) offers solutions to this issue, enabling models to adapt to…

Computer Vision and Pattern Recognition · Computer Science 2024-09-04 Francesco Pasti , Marina Ceccon , Davide Dalle Pezze , Francesco Paissan , Elisabetta Farella , Gian Antonio Susto , Nicola Bellotto

In condensed matter physics and materials science, predicting material properties necessitates understanding intricate many-body interactions. Conventional methods such as density functional theory (DFT) and molecular dynamics (MD) often…

Materials Science · Physics 2023-11-17 Lalit Yadav

Dataset distillation aims to learn a small synthetic dataset that preserves most of the information from the original dataset. Dataset distillation can be formulated as a bi-level meta-learning problem where the outer loop optimizes the…

Machine Learning · Computer Science 2022-10-25 Yongchao Zhou , Ehsan Nezhadarya , Jimmy Ba

Dataset Distillation (DD) seeks to create a condensed dataset that, when used to train a model, enables the model to achieve performance similar to that of a model trained on the entire original dataset. It relieves the model training from…

Computer Vision and Pattern Recognition · Computer Science 2024-10-18 Chuhao Zhou , Chenxi Jiang , Yi Xie , Haozhi Cao , Jianfei Yang

Dataset distillation compresses a large dataset into a small synthetic dataset such that learning on the synthetic dataset approximates learning on the original. Training on the distilled dataset can be performed in as little as one step of…

Machine Learning · Computer Science 2025-08-14 Connor Wilhelm , Dan Ventura

Federated Unlearning (FU) aims to delete specific training data from an ML model trained using Federated Learning (FL). We introduce QuickDrop, an efficient and original FU method that utilizes dataset distillation (DD) to accelerate…

Machine Learning · Computer Science 2024-12-09 Akash Dhasade , Yaohong Ding , Song Guo , Anne-marie Kermarrec , Martijn De Vos , Leijie Wu

Dataset Distillation (DD), a newly emerging field, aims at generating much smaller but efficient synthetic training datasets from large ones. Existing DD methods based on gradient matching achieve leading performance; however, they are…

Machine Learning · Computer Science 2023-04-18 Lei Zhang , Jie Zhang , Bowen Lei , Subhabrata Mukherjee , Xiang Pan , Bo Zhao , Caiwen Ding , Yao Li , Dongkuan Xu

Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…

Computational Physics · Physics 2026-01-01 Edoardo Monti , Peter Yatsyshin , Konstantinos Gkagkas , Andrew B. Duncan

Dataset distillation (DD) is an increasingly important technique that focuses on constructing a synthetic dataset capable of capturing the core information in training data to achieve comparable performance in models trained on the latter.…

Machine Learning · Computer Science 2024-09-04 Vyacheslav Kungurtsev , Yuanfang Peng , Jianyang Gu , Saeed Vahidian , Anthony Quinn , Fadwa Idlahcen , Yiran Chen

Deep metric learning aims to transform input data into an embedding space, where similar samples are close while dissimilar samples are far apart from each other. In practice, samples of new categories arrive incrementally, which requires…

Computer Vision and Pattern Recognition · Computer Science 2022-03-11 Gao-Dong Liu , Wan-Lei Zhao , Jie Zhao

Understanding and predicting the behavior of liquid matter across length scales, using only the microscopic interactions encoded in the Schr\"odinger equation, remains a central challenge in the physical sciences. Achieving this goal…

Chemical Physics · Physics 2026-03-24 Anna T. Bui , Stephen J. Cox

The rapid advancement of large language models (LLMs) has significantly advanced the capabilities of artificial intelligence across various domains. However, their massive scale and high computational costs render them unsuitable for direct…

Computer Vision and Pattern Recognition · Computer Science 2025-10-01 Miao Rang , Zhenni Bi , Hang Zhou , Hanting Chen , An Xiao , Tianyu Guo , Kai Han , Xinghao Chen , Yunhe Wang

It is currently difficult to distill discrete diffusion models. In contrast, continuous diffusion literature has many distillation approaches methods that can reduce sampling steps to a handful. Our method, Discrete Moment Matching…

Machine Learning · Computer Science 2026-03-23 Emiel Hoogeboom , David Ruhe , Jonathan Heek , Thomas Mensink , Tim Salimans

In this paper, a novel confidence conditioned knowledge distillation (CCKD) scheme for transferring the knowledge from a teacher model to a student model is proposed. Existing state-of-the-art methods employ fixed loss functions for this…

Machine Learning · Computer Science 2021-07-16 Sourav Mishra , Suresh Sundaram

In this paper, we propose a novel training procedure for the continual representation learning problem in which a neural network model is sequentially learned to alleviate catastrophic forgetting in visual search tasks. Our method, called…

Computer Vision and Pattern Recognition · Computer Science 2022-06-13 Tommaso Barletti , Niccolo' Biondi , Federico Pernici , Matteo Bruni , Alberto Del Bimbo