arXiv Machine Learning

ReciNet: Reciprocal Space-Aware Long-Range Modeling for Crystalline Property Prediction

arXiv:2502. 02748v4 Announce Type: replace Abstract: Predicting properties of crystals from their structures is a fundamental yet challenging task in materials science.

arXiv AI

Jul 7

Interpretable Nanoporous Materials Design with Symmetry-Aware Networks

arXiv:2509. 15908v3 Announce Type: replace-cross Abstract: Nanoporous materials hold promise for diverse sustainable applications, yet their vast chemical space poses challenges for efficient design.

By Zhenhao Zhou, Salman Bin Kashif, Jin-Hu Dou, Chris Wolverton, Kaihang Shi, Tao Deng, Zhenpeng Yao

benchmarks safety

arXiv AI

Jul 29

Dual-Level Atomic and Coordination Geometry Learning for Crystal Property Prediction Using Graph Neural Networks

arXiv:2607. 24818v1 Announce Type: cross Abstract: Accurate prediction of crystal properties remains a key challenge in computational materials science.

By Sanjay Chakraborty

benchmarks

arXiv AI

Aug 10

ED-CSP: Crystal Structure Prediction from Electron Diffraction

arXiv:2608. 06448v1 Announce Type: cross Abstract: Recovering a periodic 3D crystal structure from sparse, unindexed electron diffraction (ED) observations is a challenging generative inverse problem.

By Germain Poloudenny, Ya\"el Fr\'egier, Arnaud Demorti\`ere

benchmarks

arXiv AI

Jul 13

Model Agnostic Graph Prompt Learning for Crystal Property Prediction

arXiv:2607. 08996v1 Announce Type: cross Abstract: Graph Neural Networks have emerged as a powerful tool for the fast and accurate prediction of various crystal properties.

By Shrimon Mukherjee, Kishalay Das, Partha Basuchowdhuri, Pawan Goyal, Niloy Ganguly

benchmarks

Hugging Face Trending Papers

Sep 15

Robust and Efficient AI Frameworks for Scalable Material Design and Property Prediction

This thesis develops robust and efficient AI frameworks for accelerating crystalline materials discovery by addressing both major stages of the materials-design pipeline: crystal property prediction a...

diffusion efficiency multimodal

arXiv Machine Learning

Sep 17

Robust and Efficient AI Frameworks for Scalable Material Design and Property Prediction

The thesis presents AI frameworks that accelerate crystalline materials discovery by tackling both crystal property prediction and crystal structure generation. It introduces CrysXPP, CrysGNN, and CrysMMNet for efficient, data‑sparse property prediction using graph autoencoding, self‑supervised pretraining, and multimodal learning. For generation, TGDMat is a text‑guided diffusion model that jointly learns lattice parameters, atomic types, and coordinates, enabling valid, stable, and conditionally generated periodic materials.

By Kishalay Das

diffusion efficiency multimodal

arXiv Machine Learning

2d ago

Riemannian Flow Models with Reinforcement Learning for Molecular Crystal Structure Prediction

arXiv:2609.39773v1 Announce Type: new Abstract: Crystal structure governs material properties, making crystal structure prediction (CSP) a fundamental problem in materials science. Generative models...

By Thomas Egg, Harry Winston Sullivan, Maya M. Martirossyan, Philipp H\"ollmer, Cheng Zeng, Adrian Roitberg, Mingjie Liu, Richard Hennig, Sapna Sarupria, Ellad B. Tadmor, Stefano Martiniani

reinforcement-learning fine-tuning benchmarks

arXiv AI

Jun 30

Optimizing Expert-Designed Crystal Graph Networks for Band-Gap Prediction with an Autonomous LLM Research Loop

arXiv:2606. 29717v1 Announce Type: cross Abstract: Predicting a material's properties from its structure is a central, fast-advancing problem in computational materials science.

By Chenmu Zhang, Boris I. Yakobson

llms rag agents benchmarks

arXiv Machine Learning

Jul 10

MatBind: A Shared Embedding Space for Multimodal Materials Characterization

arXiv:2607. 08470v1 Announce Type: new Abstract: Fully characterizing a crystalline material requires integrating heterogeneous data sources -- atomic structures, diffraction patterns, electronic density of states, and natural language -- each of which captures a different facet of the same physical object.

By Le Yang (Institute for Advanced Simulations), Anoop K. Chandran (J\"ulich Supercomputing Centre, Forschungszentrum J\"ulich), Jona \"Ostreicher (Institute of Nanotechnology, Karlsruhe Institute of Technology), Evgenii Sovetkin (J\"ulich Supercomputing Centre, Forschungszentrum J\"ulich), Adrian Mirza (Helmholtz-Zentrum Berlin f\"ur Materialien und Energie, Helmholtz Institute for Polymers in Energy Applications Jena), Sebastien Bompas (Institute for Advanced Simulations), Bashir Kazimi (Institute for Advanced Simulations), Pascal Friederich (Institute of Nanotechnology, Karlsruhe Institute of Technology), Stefan Kesselheim (J\"ulich Supercomputing Centre, Forschungszentrum J\"ulich, 1. Physikalisches Institut, University of Cologne), Kevin Maik Jablonka (Helmholtz Institute for Polymers in Energy Applications Jena, Center for Energy and Environmental Chemistry Jena, Friedrich Schiller University Jena), Stefan Sandfeld (Institute for Advanced Simulations, Faculty 5 - Georesources and Materials Engineering, RWTH Aachen University)

rag multimodal safety

arXiv Machine Learning

Jun 17

Adaptable Method for Crystal Design across Diverse Constraints and Objectives with Pretrained Property Predictors

arXiv:2410. 08562v5 Announce Type: replace-cross Abstract: Advanced crystal design can accelerate materials discovery across applications from photovoltaics to spintronics.

By Akihiro Fujii, Yoshitaka Ushiku, Koji Shimizu, Anh Khoa Augustin Lu, Satoshi Watanabe

arXiv AI

Jul 2

Crystalite: A Lightweight Transformer for Efficient Crystal Modeling

arXiv:2604. 02270v2 Announce Type: replace-cross Abstract: Generative models for crystalline materials often rely on equivariant graph neural networks, which capture geometric structure well but are costly to train and slow to sample.

By Tin Had\v{z}i Veljkovi\'c, Joshua Rosenthal, Ivor Lon\v{c}ari\'c, Jan-Willem van de Meent

llms diffusion nlp benchmarks

arXiv Machine Learning

Sep 17

The parity gap in crystal tensor prediction

arXiv:2608.18714v2 Announce Type: replace-cross Abstract: Crystal symmetry dictates whether a physical response tensor must vanish, establishing a direct test for machine learning predictions indepen...

By Can Polat, Mustafa Kurban, Erchin Serpedin, Hasan Kurban

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