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Molecular dynamics (MD) simulation predicts the trajectory of atoms by solving Newton's equation of motion with a numeric integrator. Due to physical constraints, the time step of the integrator need to be small to maintain sufficient…

Computational Physics · Physics 2021-12-22 Tianze Zheng , Weihao Gao , Chong Wang

We present a simulation-based inference framework using a convolutional neural network to infer dynamical masses of galaxy clusters from their observed 3D projected phase-space distribution, which consists of the projected galaxy positions…

Cosmology and Nongalactic Astrophysics · Physics 2020-12-18 Doogesh Kodi Ramanah , Radosław Wojtak , Nikki Arendse

We present a novel approach to tackle explainability of deep graph networks in the context of molecule property prediction tasks, named MEG (Molecular Explanation Generator). We generate informative counterfactual explanations for a…

Quantitative Methods · Quantitative Biology 2020-11-11 Danilo Numeroso , Davide Bacciu

Gravitational waveform templates are a key ingredient for the detection and characterization of gravitational waves emitted by compact binary mergers in the universe. These templates must be physically accurate and extensive, but also…

General Relativity and Quantum Cosmology · Physics 2026-04-17 Christopher Whittall , Geraint Pratten

Remote sensing visual grounding (RSVG) aims to localize objects in remote sensing imagery according to natural language expressions. Previous methods typically rely on sentence-level vision-language alignment, which struggles to exploit…

Computer Vision and Pattern Recognition · Computer Science 2026-04-03 Ke Li , Ting Wang , Di Wang , Yongshan Zhu , Yiming Zhang , Tao Lei , Quan Wang

Among various distance functions for graphs, graph and subgraph edit distances (GED and SED respectively) are two of the most popular and expressive measures. Unfortunately, exact computations for both are NP-hard. To overcome this…

Machine Learning · Computer Science 2023-04-25 Rishabh Ranjan , Siddharth Grover , Sourav Medya , Venkatesan Chakaravarthy , Yogish Sabharwal , Sayan Ranu

Current ground-based cosmological surveys, such as the Dark Energy Survey (DES), are predicted to discover thousands of galaxy-scale strong lenses, while future surveys, such as the Vera Rubin Observatory Legacy Survey of Space and Time…

Instrumentation and Methods for Astrophysics · Physics 2022-11-14 Jason Poh , Ashwin Samudre , Aleksandra Ćiprijanović , Brian Nord , Gourav Khullar , Dimitrios Tanoglidis , Joshua A. Frieman

Existing acceleration techniques for video diffusion models often rely on uniform heuristics or time-embedding variants to skip timesteps and reuse cached features. These approaches typically require extensive calibration with curated…

Computer Vision and Pattern Recognition · Computer Science 2025-11-06 Zehong Ma , Longhui Wei , Feng Wang , Shiliang Zhang , Qi Tian

Estimating physical properties of galaxies from wide-field surveys remains a central challenge in astrophysics. While spectroscopy provides precise measurements, it is observationally expensive, and photometry discards morphological…

Instrumentation and Methods for Astrophysics · Physics 2025-12-05 Mikaeel Yunus , John F. Wu , Benne W. Holwerda

Scene Graph Generation (SGG) unifies object localization and visual relationship reasoning by predicting boxes and subject-predicate-object triples. Yet most pipelines treat SGG as a one-shot, deterministic classification problem rather…

Computer Vision and Pattern Recognition · Computer Science 2026-04-22 Xin Hu , Ke Qin , Wen Yin , Yuan-Fang Li , Ming Li , Tao He

The future astronomical imaging surveys are set to provide precise constraints on cosmological parameters, such as dark energy. However, production of synthetic data for these surveys, to test and validate analysis methods, suffers from a…

We describe version 2 of the SPICE dataset, a collection of quantum chemistry calculations for training machine learning potentials. It expands on the original dataset by adding much more sampling of chemical space and more data on…

Chemical Physics · Physics 2024-09-17 Peter Eastman , Benjamin P. Pritchard , John D. Chodera , Thomas E. Markland

As Convolutional Neural Networks embed themselves into our everyday lives, the need for them to be interpretable increases. However, there is often a trade-off between methods that are efficient to compute but produce an explanation that is…

Computer Vision and Pattern Recognition · Computer Science 2019-08-27 Thomas Hartley , Kirill Sidorov , Christopher Willis , David Marshall

Artificial general intelligence on graphs has shown significant advancements across various applications, yet the traditional 'Pre-train & Fine-tune' paradigm faces inefficiencies and negative transfer issues, particularly in complex and…

Machine Learning · Computer Science 2024-06-21 Chenyi Zi , Haihong Zhao , Xiangguo Sun , Yiqing Lin , Hong Cheng , Jia Li

Broadband photometry of galaxies measures an unresolved mix of complex stellar populations, gas, and dust. Interpreting these data is a challenge for models: many studies have shown that properties derived from modeling galaxy photometry…

Astrophysics of Galaxies · Physics 2017-04-14 Joel Leja , Benjamin D. Johnson , Charlie Conroy , Pieter G. van Dokkum , Nell Byler

Galaxy systems with large magnitude gaps - defined as the difference in magnitude between the central galaxy and the brightest satellite in the central region - have been claimed to have earlier formation histories. In this study we measure…

Cosmology and Nongalactic Astrophysics · Physics 2017-12-20 André Z. Vitorelli , Eduardo S. Cypriano , Martín Makler , Maria E. S. Pereira , Thomas Erben , Bruno Moraes

We present PREMISE (PREdict with Matching ScorEs), a new architecture for the matching-based learning in the multimodal fields for the multimodal review helpfulness (MRHP) task. Distinct to previous fusion-based methods which obtains…

Computation and Language · Computer Science 2025-05-05 Wei Han , Hui Chen , Soujanya Poria

Visual-based perception is the key module for autonomous driving. Among those visual perception tasks, video object detection is a primary yet challenging one because of feature degradation caused by fast motion or multiple poses. Current…

Computer Vision and Pattern Recognition · Computer Science 2024-05-30 Yiming Cui , Cheng Han , Dongfang Liu

Personalizing generative models offers a way to guide image generation with user-provided references. Current personalization methods can invert an object or concept into the textual conditioning space and compose new natural sentences for…

We present STARFORGE (STAR FORmation in Gaseous Environments): a new numerical framework for 3D radiation MHD simulations of star formation that simultaneously follow the formation, accretion, evolution, and dynamics of individual stars in…

Instrumentation and Methods for Astrophysics · Physics 2024-02-29 Michael Y. Grudić , Dávid Guszejnov , Philip F. Hopkins , Stella S. R. Offner , Claude-André Faucher-Giguère