Cover Image

From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Shoghi, Nima, Kolluru, Adeesh, Kitchin, John R., Ulissi, Zachary W., Zitnick, C. Lawrence, Wood, Brandon M.
Format:	Preprint
Published:	2023
Subjects:	Machine Learning
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

CatTSunami: Accelerating Transition State Energy Calculations with Pre-trained Graph Neural Networks
by: Wander, Brook, et al.
Published: (2024)

AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion
by: Kolluru, Adeesh, et al.
Published: (2024)

Beyond Independent Error Assumptions in Large GNN Atomistic Models
by: Ock, Janghoon, et al.
Published: (2023)

Beyond Force Metrics: Pre-Training MLFFs for Stable MD Simulations
by: Maheshwari, Shagun, et al.
Published: (2025)

Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models
by: Barroso-Luque, Luis, et al.
Published: (2024)

Fine-Tuned Language Models Generate Stable Inorganic Materials as Text
by: Gruver, Nate, et al.
Published: (2024)

Adapting OC20-trained EquiformerV2 Models for High-Entropy Materials
by: Clausen, Christian M., et al.
Published: (2024)

Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction
by: Fu, Xiang, et al.
Published: (2025)

A recipe for scalable attention-based MLIPs: unlocking long-range accuracy with all-to-all node attention
by: Qu, Eric, et al.
Published: (2026)

MATRIX: A Multimodal Benchmark and Post-Training Framework for Materials Science
by: McGrath, Delia, et al.
Published: (2026)

Distribution Learning for Molecular Regression
by: Shoghi, Nima, et al.
Published: (2024)

UMA: A Family of Universal Models for Atoms
by: Wood, Brandon M., et al.
Published: (2025)

The Open Catalyst 2025 (OC25) Dataset and Models for Solid-Liquid Interfaces
by: Sahoo, Sushree Jagriti, et al.
Published: (2025)

MatterTune: An Integrated, User-Friendly Platform for Fine-Tuning Atomistic Foundation Models to Accelerate Materials Simulation and Discovery
by: Kong, Lingyu, et al.
Published: (2025)

The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models
by: Levine, Daniel S., et al.
Published: (2025)

The Open DAC 2025 Dataset for Sorbent Discovery in Direct Air Capture
by: Sriram, Anuroop, et al.
Published: (2025)

Comparative Analysis of Large Language Model Inference Serving Systems: A Performance Study of vLLM and HuggingFace TGI
by: Kolluru, Saicharan
Published: (2025)

Open Molecular Crystals 2025 (OMC25) Dataset and Models
by: Gharakhanyan, Vahe, et al.
Published: (2025)

POUNCE: a pure-Rust port of the Ipopt interior-point NLP solver
by: Kitchin, John R.
Published: (2026)

The Evolving Role of Programming and LLMs in the Development of Self-Driving Laboratories
by: Kitchin, John R.
Published: (2025)

Open Catalyst Experiments 2024 (OCx24): Bridging Experiments and Computational Models
by: Abed, Jehad, et al.
Published: (2024)

FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms
by: Gharakhanyan, Vahe, et al.
Published: (2025)

RoFt-Mol: Benchmarking Robust Fine-Tuning with Molecular Graph Foundation Models
by: Liu, Shikun, et al.
Published: (2025)

Electrical stunning of pigs at slaughter
by: Pamela Kitchin
Published: (2024)

A Workflow-Centric Approach to Generating FAIR Data Objects for Computationally Generated Microstructure-Sensitive Mechanical Data
by: Shoghi, Ronak, et al.
Published: (2024)

A Workflow‐Centric Approach to Generating FAIR Data Objects for Computationally Generated Microstructure‐Sensitive Mechanical Data
by: Ronak Shoghi, et al.
Published: (2024)

TorchSim: An efficient atomistic simulation engine in PyTorch
by: Cohen, Orion, et al.
Published: (2025)

Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules
by: Segal, Nofit, et al.
Published: (2025)

Improving Generalizability and Undetectability for Targeted Adversarial Attacks on Multimodal Pre-trained Models
by: Zhang, Zhifang, et al.
Published: (2025)

Scalable Spatio-Temporal SE(3) Diffusion for Long-Horizon Protein Dynamics
by: Shoghi, Nima, et al.
Published: (2026)

Pre-training with Fractional Denoising to Enhance Molecular Property Prediction
by: Ni, Yuyan, et al.
Published: (2024)

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

Indispensable, Interdependent, and Invisible: A Qualitative Inquiry into Library Systems Maintenance
by: Tillman, Ruth Kitchin
Published: (2023)

Scalable and Generalizable Correspondence Pruning via Geometry-Consistent Pre-training
by: Liao, Tangfei, et al.
Published: (2024)

GeomCLIP: Contrastive Geometry-Text Pre-training for Molecules
by: Xiao, Teng, et al.
Published: (2024)

MetaDAT: Generalizable Trajectory Prediction via Meta Pre-training and Data-Adaptive Test-Time Updating
by: Wang, Yuning, et al.
Published: (2026)

PLMTrajRec: A Scalable and Generalizable Trajectory Recovery Method with Pre-trained Language Models
by: Wei, Tonglong, et al.
Published: (2024)

Learning on Less: Constraining Pre-trained Model Learning for Generalizable Diffusion-Generated Image Detection
by: Chen, Yingjian, et al.
Published: (2024)

Growth performance and digestive enzymes activities of Pacific white leg shrimp (Litopenaeus vannamei) juveniles fed dietary mixtures of four medicinal plants
by: Akbary, P., et al.
Published: (2017)

Multivariate Wireless Link Quality Prediction Based on Pre-trained Large Language Models
by: Yan, Zhuangzhuang, et al.
Published: (2025)