SLayerGen generates crystals invariant to any space or layer group via autoregressive lattice and Wyckoff sampling plus equivariant diffusion, achieving gains over bulk models on diperiodic materials after correcting a prior loss inconsistency for hexagonal groups.
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Orb-v3: atomistic simulation at scale
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Lang2MLIP is an LLM multi-agent framework that automates end-to-end development of machine learning interatomic potentials from natural language input for heterogeneous materials systems.
Kernels from pretrained MLIP latent spaces outperform standard acquisition methods in active learning for reactive chemistry, reducing required labels by 38% for energy error and 28% for force error.
A reweighting method with mean energy-gap approximation transfers PMFs between MLIPs to recover target reaction and activation free energies at low cost for a 601-atom Li+ transport system across DFT levels.
Force-aware Neural Tangent Kernels combined with chunked acquisition provide scalable and distribution-robust active learning for MLIPs, outperforming baselines on OC20 and remaining competitive on other benchmarks.
Machine learning models, especially certain deep neural networks, can predict lattice thermal conductivity with useful accuracy across different generalization tests while being orders of magnitude faster than first-principles calculations.
CrystalREPA closes the representation gap between crystal generators and universal MLIPs via contrastive alignment, yielding more stable and valid generated crystals while revealing that MLIP teacher quality is better predicted by representation distinguishability than by leaderboard accuracy.
Structural pruning of SO(3) equivariant atomistic models from large checkpoints yields 1.5-4x fewer parameters and 2.5-4x less pre-training compute than small models trained from scratch, while outperforming them on most Matbench Discovery metrics and downstream tasks.
PRISMat generates crystal slabs with mean absolute errors of 0.188 eV/A² for cleavage energy and 2.79 eV for work function, reducing error by 4× versus the next best model while using less inference time.
SevenNet-Nano is a lightweight universal ML interatomic potential distilled from a larger multi-task foundation model, delivering high accuracy, transferability, and over 10x computational speedup for scalable atomistic simulations.
Benchmarks of 15 MLIPs show parameter count and training set size correlate with accuracy, architecture drives speed and memory, and explicit Coulomb terms provide no benefit.
Different uMLIPs encode chemical space in distinct ways, with high cross-model feature reconstruction errors, and fine-tuning preserves strong pre-training bias in the latent features.
Hackathon submissions indicate LLMs are moving from general assistants toward composable multi-agent systems for structuring scientific knowledge and automating tasks in materials science and chemistry.
citing papers explorer
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SLayerGen: a Crystal Generative Model for all Space and Layer Groups
SLayerGen generates crystals invariant to any space or layer group via autoregressive lattice and Wyckoff sampling plus equivariant diffusion, achieving gains over bulk models on diperiodic materials after correcting a prior loss inconsistency for hexagonal groups.
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Lang2MLIP: End-to-End Language-to-Machine Learning Interatomic Potential Development with Autonomous Agentic Workflows
Lang2MLIP is an LLM multi-agent framework that automates end-to-end development of machine learning interatomic potentials from natural language input for heterogeneous materials systems.
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Pretrained Model Representations as Acquisition Signals for Active Learning of MLIPs
Kernels from pretrained MLIP latent spaces outperform standard acquisition methods in active learning for reactive chemistry, reducing required labels by 38% for energy error and 28% for force error.
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Reweighting free energy profiles between universal machine learning interatomic potentials for fast consensus building
A reweighting method with mean energy-gap approximation transfers PMFs between MLIPs to recover target reaction and activation free energies at low cost for a 601-atom Li+ transport system across DFT levels.
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Force-Aware Neural Tangent Kernels for Scalable and Robust Active Learning of MLIPs
Force-aware Neural Tangent Kernels combined with chunked acquisition provide scalable and distribution-robust active learning for MLIPs, outperforming baselines on OC20 and remaining competitive on other benchmarks.
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Fast and Accurate Prediction of Lattice Thermal Conductivity via Machine Learning Surrogates
Machine learning models, especially certain deep neural networks, can predict lattice thermal conductivity with useful accuracy across different generalization tests while being orders of magnitude faster than first-principles calculations.
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CrystalREPA: Transferring Physical Priors from Universal MLIPs to Crystal Generative Models
CrystalREPA closes the representation gap between crystal generators and universal MLIPs via contrastive alignment, yielding more stable and valid generated crystals while revealing that MLIP teacher quality is better predicted by representation distinguishability than by leaderboard accuracy.
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Compact SO(3) Equivariant Atomistic Foundation Models via Structural Pruning
Structural pruning of SO(3) equivariant atomistic models from large checkpoints yields 1.5-4x fewer parameters and 2.5-4x less pre-training compute than small models trained from scratch, while outperforming them on most Matbench Discovery metrics and downstream tasks.
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PRISMat: Policy-Driven, Permutation-Invariant Autoregressive Material Generation
PRISMat generates crystal slabs with mean absolute errors of 0.188 eV/A² for cleavage energy and 2.79 eV for work function, reducing error by 4× versus the next best model while using less inference time.
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A Lightweight Universal Machine-Learning Interatomic Potential via Knowledge Distillation for Scalable Atomistic Simulations
SevenNet-Nano is a lightweight universal ML interatomic potential distilled from a larger multi-task foundation model, delivering high accuracy, transferability, and over 10x computational speedup for scalable atomistic simulations.
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Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular Simulations
Benchmarks of 15 MLIPs show parameter count and training set size correlate with accuracy, architecture drives speed and memory, and explicit Coulomb terms provide no benefit.
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Comparing the latent features of universal machine-learning interatomic potentials
Different uMLIPs encode chemical space in distinct ways, with high cross-model feature reconstruction errors, and fine-tuning preserves strong pre-training bias in the latent features.
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From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Hackathon submissions indicate LLMs are moving from general assistants toward composable multi-agent systems for structuring scientific knowledge and automating tasks in materials science and chemistry.
- Uncertainty-aware Machine Learning Interatomic Potentials via Learned Functional Perturbations