Title
Provable Maximum Entropy Manifold Exploration via Diffusion Models Riccardo De Santi Marin Vlastelica Ya-Ping Hsieh Zebang Shen Niao He Andreas Krause DiffM 12 1 0 18 Jun 2025
CloneShield: A Framework for Universal Perturbation Against Zero-Shot Voice Cloning Renyuan Li Zhibo Liang Haichuan Zhang Tianyu Shi Zhiyuan Cheng Jia Shi Carl Yang Mingjie Tang AAML 169 0 0 25 May 2025
A Fourier Space Perspective on Diffusion Models Fabian Falck Teodora Pandeva Kiarash Zahirnia Rachel Lawrence Richard Turner Edward Meeds Javier Zazo Sushrut Karmalkar DiffM MedIm 95 0 0 16 May 2025
Generating new coordination compounds via multireference simulations, genetic algorithms and machine learning: the case of Co(II) molecular magnets Lion Frangoulis Zahra Khatibi Lorenzo A. Mariano Alessandro Lunghi 40 0 0 18 Apr 2025
Towards scientific machine learning for granular material simulations -- challenges and opportunities Marc Fransen Andreas Fürst D. Tunuguntla Daniel N. Wilke Benedikt Alkin ... Takayuki Shuku WaiChing Sun T. Weinhart Dongwei Ye Hongyang Cheng AI4CE 70 1 0 01 Apr 2025
Agentic Multimodal AI for Hyperpersonalized B2B and B2C Advertising in Competitive Markets: An AI-Driven Competitive Advertising Framework Sakhinana Sagar Srinivas Akash Das Shivam Gupta Venkataramana Runkana 97 0 0 01 Apr 2025
Siamese Foundation Models for Crystal Structure Prediction Liming Wu Wenbing Huang Rui Jiao Jianxing Huang Liwei Liu ... Hao Sun Yang Liu F. Sun Yuxiang Ren J. Wen 89 1 0 13 Mar 2025
All-atom Diffusion Transformers: Unified generative modelling of molecules and materials Chaitanya K. Joshi Xiang Fu Yi-Lun Liao Vahe Gharakhanyan Benjamin Kurt Miller Anuroop Sriram Zachary W. Ulissi DiffM 208 10 0 05 Mar 2025
Periodic Materials Generation using Text-Guided Joint Diffusion Model Kishalay Das Subhojyoti Khastagir Pawan Goyal Seung-Cheol Lee S. Bhattacharjee Niloy Ganguly DiffM 61 2 0 01 Mar 2025
Invariant Tokenization of Crystalline Materials for Language Model Enabled Generation Keqiang Yan Xiner Li Hongyi Ling Kenna Ashen Carl Edwards ... Marinka Zitnik Heng Ji Xiaofeng Qian X. Qian Shuiwang Ji 86 6 0 28 Feb 2025
MatterChat: A Multi-Modal LLM for Material Science Yingheng Tang Wenbin Xu Jie Cao Jianzhu Ma Weilu Gao Steve Farrell Benjamin Erichson Michael W. Mahoney Andy Nonaka 194 8 0 18 Feb 2025
Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules Nofit Segal Aviv Netanyahu Kevin P. Greenman Pulkit Agrawal Rafael Gómez-Bombarelli OODD 84 1 0 09 Feb 2025
Retro-Rank-In: A Ranking-Based Approach for Inorganic Materials Synthesis Planning Thorben Prein Elton Pan Sami Haddouti Marco Lorenz Janik Jehkul ... Cansu Moran Menelaos Panagiotis Fotiadis Artur P. Toshev E. Olivetti Jennifer L.M. Rupp 91 0 0 06 Feb 2025
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models Daniel Levy Siba Smarak Panigrahi Sékou-Oumar Kaba Qiang Zhu Kin Long Kelvin Lee Mikhail Galkin Santiago Miret Siamak Ravanbakhsh 549 15 0 05 Feb 2025
A Periodic Bayesian Flow for Material Generation Hanlin Wu Yuxuan Song Jingjing Gong Ziyao Cao Y. Ouyang Jianbing Zhang Hao Zhou Wei-Ying Ma Jingjing Liu DiffM 149 3 0 04 Feb 2025
Establishing baselines for generative discovery of inorganic crystals N. Szymanski Christopher J. Bartel 74 1 0 04 Jan 2025
Shaping AI's Impact on Billions of Lives Mariano-Florentino Cuéllar J. Dean Finale Doshi-Velez John Hennessy Andy Konwinski Sanmi Koyejo Pelonomi Moiloa Emma Pierson David A. Patterson SILM AI4TS 128 1 0 03 Dec 2024
Exploring Discrete Flow Matching for 3D De Novo Molecule Generation Ian Dunn D. Koes 166 5 0 25 Nov 2024
NeuralDEM -- Real-time Simulation of Industrial Particulate Flows Benedikt Alkin Tobias Kronlachner Samuele Papa Stefan Pirker Thomas Lichtenegger Johannes Brandstetter PINN AI4CE 126 3 1 14 Nov 2024
Predicting ionic conductivity in solids from the machine-learned potential energy landscape Artem Maevskiy Alexandra Carvalho Emil Sataev Volha Turchyna Keian Noori Aleksandr Rodin A. H. Castro Neto Andrey E. Ustyuzhanin 133 0 0 11 Nov 2024
FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions Anuroop Sriram Benjamin Kurt Miller Ricky T. Q. Chen Brandon M. Wood AI4CE 100 20 0 30 Oct 2024
Does equivariance matter at scale? Johann Brehmer S. Behrends P. D. Haan Taco S. Cohen 106 15 0 30 Oct 2024
MatExpert: Decomposing Materials Discovery by Mimicking Human Experts Qianggang Ding Santiago Miret Bang Liu MoE 64 8 0 26 Oct 2024
Learning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks Jiayu Peng James K. Damewood Jessica Karaguesian Jaclyn R. Lunger Rafael Gómez-Bombarelli AI4CE 74 2 0 20 Sep 2024
Generative Hierarchical Materials Search Sherry Yang Simon L. Batzner Ruiqi Gao Muratahan Aykol Alexander L. Gaunt Brendan McMorrow Danilo J. Rezende Dale Schuurmans Igor Mordatch E. D. Cubuk AI4CE 94 7 0 10 Sep 2024
Exploring Selective Layer Fine-Tuning in Federated Learning Yuchang Sun Yuexiang Xie Bolin Ding Yaliang Li Jun Zhang FedML 64 3 0 28 Aug 2024
Collaborative Evolving Strategy for Automatic Data-Centric Development Xu Yang Haotian Chen Wenjun Feng Haoxue Wang Zeqi Ye Xinjie Shen Xiao Yang Shizhao Sun Weiqing Liu Jiang Bian 99 3 0 26 Jul 2024
LLMatDesign: Autonomous Materials Discovery with Large Language Models Shuyi Jia Chao Zhang Victor Fung 106 14 0 19 Jun 2024
Generative Inverse Design of Crystal Structures via Diffusion Models with Transformers Izumi Takahara Kiyou Shibata Teruyasu Mizoguchi DiffM AI4CE 55 2 0 13 Jun 2024
Improving Antibody Design with Force-Guided Sampling in Diffusion Models Paulina Kulyt.e Francisco Vargas Simon Mathis Yu Guang Wang Jose Miguel Hernandez-Lobato Pietro Liò DiffM 101 7 0 09 Jun 2024
FlowMM: Generating Materials with Riemannian Flow Matching Benjamin Kurt Miller Ricky T. Q. Chen Anuroop Sriram Brandon M. Wood 97 42 0 07 Jun 2024
Training of Physical Neural Networks Ali Momeni Babak Rahmani B. Scellier Logan G. Wright Peter L. McMahon ... Julie Grollier Andrea J. Liu D. Psaltis Andrea Alù Romain Fleury PINN AI4CE 121 17 0 05 Jun 2024
Crystal-LSBO: Automated Design of De Novo Crystals with Latent Space Bayesian Optimization O. Boyar Yanheng Gu Yuji Tanaka Shunsuke Tonogai Tomoya Itakura Ichiro Takeuchi 68 2 0 28 May 2024
Response Matching for generating materials and molecules Bingqing Cheng DiffM 58 1 0 15 May 2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion Adeesh Kolluru John R. Kitchin DiffM 83 5 0 07 May 2024
Mixed Continuous and Categorical Flow Matching for 3D De Novo Molecule Generation Ian Dunn D. Koes BDL DiffM 95 15 0 30 Apr 2024
Space Group Informed Transformer for Crystalline Materials Generation Zhendong Cao Xiaoshan Luo Jianwei Lv Lei Wang AI4CE 91 19 0 23 Mar 2024
Materials science in the era of large language models: a perspective Ge Lei Ronan Docherty Samuel J. Cooper 86 18 0 11 Mar 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 166 25 0 01 Mar 2024
Universal Physics Transformers: A Framework For Efficiently Scaling Neural Operators Benedikt Alkin Andreas Fürst Simon Schmid Lukas Gruber Markus Holzleitner Johannes Brandstetter PINN AI4CE 253 13 0 19 Feb 2024
Zero Shot Molecular Generation via Similarity Kernels Rokas Elijosius Fabian Zills Ilyes Batatia Sam Walton Norwood D. P. Kovács Christian Holm Gábor Csányi DiffM 68 4 0 13 Feb 2024
Neural SPH: Improved Neural Modeling of Lagrangian Fluid Dynamics Artur Toshev Jonas A. Erbesdobler Nikolaus A. Adams Johannes Brandstetter AI4CE 106 5 0 09 Feb 2024
Time Series Diffusion in the Frequency Domain Jonathan Crabbé Nicolas Huynh Jan Stanczuk M. Schaar DiffM 101 14 0 08 Feb 2024
Are LLMs Ready for Real-World Materials Discovery? Santiago Miret N. M. A. Krishnan 93 34 0 07 Feb 2024
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text Nate Gruver Anuroop Sriram Andrea Madotto A. Wilson C. L. Zitnick Zachary W. Ulissi 65 67 0 06 Feb 2024
Space Group Constrained Crystal Generation Rui Jiao Wenbing Huang Yu Liu Deli Zhao Yang Liu 81 35 0 06 Feb 2024
LLaMP: Large Language Model Made Powerful for High-fidelity Materials Knowledge Retrieval and Distillation Chiang Yuan Elvis Hsieh Chia-Hong Chou Janosh Riebesell 97 12 0 30 Jan 2024
Generative Design of Crystal Structures by Point Cloud Representations and Diffusion Model Zhelin Li Rami Mrad Runxian Jiao Guan Huang Jun Shan Shibing Chu Yuanping Chen 46 2 0 24 Jan 2024
$End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction$ End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction Qingsi Lai Lin Yao Zhifeng Gao Siyuan Liu Hongshuai Wang ... Di He Liwei Wang Cheng Wang Guolin Ke Guolin Ke 73 8 0 08 Jan 2024
Generative AI Beyond LLMs: System Implications of Multi-Modal Generation Alicia Golden Samuel Hsia Fei Sun Bilge Acun Basil Hosmer ... Zachary DeVito Jeff Johnson Gu-Yeon Wei David Brooks Carole-Jean Wu VLM DiffM 99 8 0 22 Dec 2023