arXiv Machine Learning

Inverse design of bespoke interatomic potentials via active learning by information-matching

arXiv:2606. 08148v1 Announce Type: cross Abstract: Interatomic potentials (IPs) enable large-scale atomistic simulations beyond the reach of first-principles methods, but their predictive reliability depends critically on the selection of training data, quantified uncertainty, and model expressiveness.

arXiv Machine Learning

Jul 17

Full-data accuracy with fewer labels for training and fine-tuning machine-learning force fields

arXiv:2607. 14486v1 Announce Type: cross Abstract: Machine-learning force fields (MLFFs) are reliable only near their training distribution, making efficient construction of diverse training sets a major bottleneck for both train-from-scratch and foundation fine-tuning workflows.

By Sheng Bi, Yi-Ze Wang, Jun Cheng

fine-tuning

arXiv Machine Learning

Jun 2

Towards Automated Discovery: A Review of Generative Models, Multimodal Learning and Closed-Loop Workflows in Inverse Materials Design

arXiv:2606. 02507v1 Announce Type: cross Abstract: Inverse materials design is shifting materials discovery from forward prediction to targeted proposal of candidates that satisfy objectives under physical constraints.

By Anand Babu, Rog\'erio Almeida Gouv\^ea, Gian-Marco Rignanese

diffusion reinforcement-learning multimodal

arXiv Machine Learning

Jul 1

ElemeNet: Multiscale Molecular Machine Learning with Uncertainty Quantification Across the Periodic Table

arXiv:2606. 30961v1 Announce Type: cross Abstract: Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species.

By Jacob W. Toney, Samir Darouich, Yiran Wang, Aaron G. Garrison, Johannes K\"astner, Heather J. Kulik

llms benchmarks

arXiv Machine Learning

Jun 18

Robust and Interpretable Adaptation of Equivariant Materials Foundation Models via Sparsity-promoting Fine-tuning

arXiv:2606. 18691v1 Announce Type: new Abstract: Pre-trained materials foundation models, or machine learning interatomic potentials, leverage general physicochemical knowledge to effectively approximate potential energy surfaces.

By Youngwoo Cho, Seunghoon Yi, Wooil Yang, Sungmo Kang, Young-woo Son, Jaegul Choo, Joonseok Lee, Soo Kyung Kim, Hongkee Yoon

fine-tuning efficiency benchmarks

arXiv Machine Learning

Jun 8

Multi-objective optimization and quantum hybridization of equivariant deep learning interatomic potentials

arXiv:2602. 16908v2 Announce Type: replace-cross Abstract: Allegro is a machine learning interatomic potential model designed to predict atomic properties in molecules using E(3) equivariant neural networks.

By G. Laskaris, D. Morozov, D. Tarpanov, A. Seth, J. Procelewska, G. Sai Gautam, A. Sagingalieva, R. Brasher, A. Melnikov

arXiv Machine Learning

Jun 19

Evaluating Universal Machine Learning Force Fields Against Experimental Measurements

arXiv:2508. 05762v2 Announce Type: replace-cross Abstract: Universal machine learning force fields (UMLFFs) promise to revolutionize materials science by enabling rapid atomistic simulations across the periodic table.

By Sajid Mannan, Vaibhav Bihani, Carmelo Gonzales, Kin Long Kelvin Lee, Nitya Nand Gosvami, Sayan Ranu, Santiago Miret, N M Anoop Krishnan

benchmarks

arXiv Machine Learning

Jun 25

Uncertainty-aware reinforcement learning for chemical language models

arXiv:2606. 24990v1 Announce Type: new Abstract: Reinforcement Learning (RL) has become a powerful paradigm for de novo molecular design, enabling Chemical Language Models (CLMs) to navigate and explore the chemical space while optimizing specific desired properties.

By Borja Medina, Jon Paul Janet

llms reinforcement-learning

arXiv Machine Learning

Jun 4

SPLIT-PINN: Separable Probability Learning Technique via Physics-Informed Neural Networks for High-Dimensional Probabilistic Modeling

arXiv:2606. 04000v1 Announce Type: cross Abstract: We present a probabilistic modeling framework for incorporating small-scale spatial heterogeneity into macroscopic descriptions of material behavior for polycrystalline metallic materials.

By Pouria Behnoudfar, Deekshith Naidu Ponnana, Noah J. Schmelzer, Janith Wanni, George T. Gray III, Dan J. Thoma, Curt A. Bronkhorst, Nan Chen, Wenxiao Pan

benchmarks

arXiv Machine Learning

Jul 31

Chem World: A Large-Scale Benchmark and Physics-Informed Framework for Trustworthy Chemical Property Prediction

arXiv:2607. 28079v1 Announce Type: new Abstract: Chemical property prediction plays a critical role in accelerating scientific discovery in chemistry, materials science, and drug development.

By Tianyou Bai, Huan Wang, Mingchen Gao, Fangyue Lin, Pinze Ren, Zhenlin Zhao, Siming Dong

benchmarks

arXiv Machine Learning

Aug 4

From fragmented data to actionable design: Physics-calibrated learning for plastic upcycling

arXiv:2608. 02402v1 Announce Type: new Abstract: Thermochemical upgrading of plastic waste is a key upcycling pathway, yet the experimental literature is fragmented by heterogeneous conditions and incomplete reporting.

By Jingyang Bai, Zijia Wang, Xiangyi Long, Marcos Millan, Binjian Nie, Mingyue Ding

arXiv Machine Learning

Jul 13

Active rejection enables reliable generalization of universal machine-learning interatomic potentials

arXiv:2607. 09456v1 Announce Type: new Abstract: Universal machine learning interatomic potentials (uMLIPs) bridge quantum-mechanical accuracy and large-scale molecular dynamics, but the cost of high-accuracy calculations such as r$^2$SCAN limits training to datasets that remain small relative to the open materials space.

By Mingxiang Luo, Xinnan Mao, Lu Wang, Lei Bai, Feng Ding, Yuqiang Li

benchmarks

arXiv Machine Learning

Jun 4

Stein Kernelized Molecular Dynamics for Active Learning of Interatomic Potentials

arXiv:2606. 04100v1 Announce Type: new Abstract: Machine learning interatomic potentials (MLIPs) enable efficient and accurate atomistic simulations but depend critically on the quality and diversity of the training data.

By Joanna Zou, Fraser Birks, Dallas Foster, Youssef Marzouk

fine-tuning

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