Cover Image

LLM Meets Diffusion: A Hybrid Framework for Crystal Material Generation

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Khastagir, Subhojyoti, Das, Kishalay, Goyal, Pawan, Lee, Seung-Cheol, Bhattacharjee, Satadeep, Ganguly, Niloy
Format:	Preprint
Published:	2025
Subjects:	Machine Learning Materials Science Artificial Intelligence
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Periodic Materials Generation using Text-Guided Joint Diffusion Model
by: Das, Kishalay, et al.
Published: (2025)

A Hybrid Machine Learning Framework for Predicting Hydrogen Storage Capacities in Metal Hydrides: Unsupervised Feature Learning with Deep Neural Networks
by: Bhattacharjee, Satadeep, et al.
Published: (2024)

Magnetization dynamics in skyrmions due to high-speed carrier injections from Dirac half-metals
by: Bhattacharjee, Satadeep, et al.
Published: (2024)

Testing the spin-bath view of self-attention: A Hamiltonian analysis of GPT-2 Transformer
by: Bhattacharjee, Satadeep, et al.
Published: (2025)

SR-CGCNN: Shared Recurrent Convolution in Crystal Graph Neural Networks for Materials Property Prediction
by: Bhattacharjee, Satadeep
Published: (2026)

Customizing PBE Exchange-Correlation functionals: A comprehensive approach for band gap prediction in diverse semiconductors
by: Bhattacharjee, Satadeep, et al.
Published: (2023)

Program of Thoughts for Financial Reasoning: Leveraging Dynamic In-Context Examples and Generative Retrieval
by: Khatuya, Subhendu, et al.
Published: (2025)

Origin of unexpected weak Gilbert damping in the LSMO/Pt bilayer system
by: Das, Pritam, et al.
Published: (2024)

Quantum Simulations of Battery Electrolytes with VQE-qEOM and SQD: Active-Space Design, Dissociation, and Excited States of LiPF$_6$, NaPF$_6$, and FSI Salts
by: Hossain, Sk Mujaffar, et al.
Published: (2025)

Latent Diffusion Pretraining for Crystal Property Prediction
by: Mukherjee, Shrimon, et al.
Published: (2026)

Tuning the Electronic and Magnetic Properties of Double Transition Metal MCrCT$_2$ (M = Ti, Mo) Janus MXenes for Enhanced Spintronics and Nanoelectronics
by: Ram, Swetarekha, et al.
Published: (2024)

Integrating Density Functional Theory with Deep Neural Networks for Accurate Voltage Prediction in Alkali-Metal-Ion Battery Materials
by: Hossain, Sk Mujaffar, et al.
Published: (2025)

A Generation Framework with Strict Constraints for Crystal Materials Design
by: Huang, Chao, et al.
Published: (2024)

Controlling Moisture for Enhanced Ozone Decomposition: A Study of Water Effects on CeO$_2$ Surfaces and Catalytic Activity
by: Gupta, Suchitra, et al.
Published: (2024)

Role of Oxygen during Methane Oxidation on Pd$_1$/PdO$_1$@CeO$_2$ Surface: A Combined Density Functional Theory, Microkinetic, and Machine Learning Approach
by: Tomar, Shalini, et al.
Published: (2025)

Tunable Thermal Expansion in Functionalized 2D Boron Nitride: A First-Principles Investigation
by: Hossain, Sk Mujaffar, et al.
Published: (2025)

Vector Field Oriented Diffusion Model for Crystal Material Generation
by: Klipfel, Astrid, et al.
Published: (2023)

HalluMat: Detecting Hallucinations in LLM-Generated Materials Science Content Through Multi-Stage Verification
by: Vangala, Bhanu Prakash, et al.
Published: (2025)

IDALC: A Semi-Supervised Framework for Intent Detection and Active Learning based Correction
by: Mullick, Ankan, et al.
Published: (2025)

Calculation of Gilbert damping and magnetic moment of inertia using torque-torque correlation model within ab initio Wannier framework
by: Bajaj, Robin, et al.
Published: (2024)

Multi-site mixing and entropy stabilization of CsPbI$_{3}$ with potential application in photovoltaics
by: Koshi, Namitha Anna, et al.
Published: (2025)

MSP-LLM: A Unified Large Language Model Framework for Complete Material Synthesis Planning
by: Noh, Heewoong, et al.
Published: (2026)

Label-semantics Aware Generative Approach for Domain-Agnostic Multilabel Classification
by: Khatuya, Subhendu, et al.
Published: (2025)

Mechanistic Insights into Complete Methane Oxidation on Single-Atom Pd Supported by SSZ-13 Zeolite: A First-Principles Study
by: Behatha, Anuroopa, et al.
Published: (2025)

Space Group Equivariant Crystal Diffusion
by: Chang, Rees, et al.
Published: (2025)

Finetuning-Free Diffusion Model with Adaptive Constraint Guidance for Inorganic Crystal Structure Generation
by: de Lambilly, Auguste, et al.
Published: (2026)

Efficient Generation of Molecular Clusters with Dual-Scale Equivariant Flow Matching
by: Subramanian, Akshay, et al.
Published: (2024)

WyckoffDiff -- A Generative Diffusion Model for Crystal Symmetry
by: Kelvinius, Filip Ekström, et al.
Published: (2025)

EGMOF: Efficient Generation of Metal-Organic Frameworks Using a Hybrid Diffusion-Transformer Architecture
by: Han, Seunghee, et al.
Published: (2025)

PDDFormer: Pairwise Distance Distribution Graph Transformer for Crystal Material Property Prediction
by: Shen, Xiangxiang, et al.
Published: (2024)

An Agentic Framework for Autonomous Materials Computation
by: Xia, Zeyu, et al.
Published: (2025)

MatSciRE: Leveraging Pointer Networks to Automate Entity and Relation Extraction for Material Science Knowledge-base Construction
by: Mullick, Ankan, et al.
Published: (2024)

Generative Hierarchical Materials Search
by: Yang, Sherry, et al.
Published: (2024)

Filtered Spectral Projection for Quantum Principal Component Analysis
by: Hossain, Sk Mujaffar, et al.
Published: (2026)

DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning
by: Pan, Elton, et al.
Published: (2025)

SLayerGen: a Crystal Generative Model for all Space and Layer Groups
by: Chang, Rees, et al.
Published: (2026)

MatPilot: an LLM-enabled AI Materials Scientist under the Framework of Human-Machine Collaboration
by: Ni, Ziqi, et al.
Published: (2024)

Enhancement of spin Hall angle by an order of magnitude via Cu intercalation in MoS$_2$/CoFeB heterostructures
by: Mishra, Abhisek, et al.
Published: (2024)

Born-Qualified: An Autonomous Framework for Deploying Advanced Energy and Electronic Materials
by: Spurgeon, Steven R., et al.
Published: (2026)

FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions
by: Sriram, Anuroop, et al.
Published: (2024)