LGA employs latent-space interpolation from universal interatomic potentials for crossover in crystal structure prediction, raising HfO2 ground-state recovery to 60-95% and identifying unreported periodic structures in perovskite superlattices.
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Crystal diffusion variational autoencoder for periodic material generation.arXiv preprint arXiv:2110.06197
16 Pith papers cite this work. Polarity classification is still indexing.
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A Gaussian process surrogate gate inserted between generative crystal models and property oracles matches or exceeds ungated fine-tuning while using roughly one-fifth the oracle calls for heat capacity and bulk modulus.
An E(3)-equivariant deep RL framework lets an O2 agent discover kinetically plausible diffusion and dissociation pathways in disordered Si/a-SiO2 without hand-crafted reaction coordinates or collective variables.
CliqueFlowmer combines clique-based model-based optimization with transformer and flow models to generate materials that optimize target properties better than generative baselines.
CrysLDNet combines VAE and latent diffusion pretraining on unlabeled crystals to improve graph encoder performance on property prediction by about 4-5% on JARVIS and MP datasets.
Discovery via symmetry-guided ML of Netsene (bct-C24), a dynamically stable carbon allotrope exhibiting nested nodal-surface semimetal behavior with Dirac-like crossings and drumhead surface states.
Crys-JEPA introduces a joint embedding predictive architecture that creates an energy-aware latent space, enabling embedding-based stability screening and a refinement pipeline that yields up to 72.7% gains on the V.S.U.N. metric for crystal generation.
CrystalReasoner combines LLM reasoning traces with physical priors and multi-objective RL to generate valid, stable, and property-conditioned crystal structures.
Fine-tuning CHGNet on OMDB data and performing site substitution on QMOF prototypes yields novel highly magnetic MOFs.
LEGO-MOF maps MOF linkers to an equivariant latent space for continuous editing and uses test-time optimization to achieve a 147.5% average boost in pure CO2 uptake while preserving structural validity.
MatterSim delivers a single deep learning force field that simulates inorganic materials across elements, 0-5000 K, and up to 1000 GPa with near first-principles accuracy for lattice dynamics, mechanics, and Gibbs free energies.
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.
VQ-VAE concept learning enables controllable recombination of crystal motifs to generate structures with reported gains in validity-stability-uniqueness-novelty metrics on MP-20 and Alex-MP-20.
Reinforcement fine-tuning of a generative model produces new topological insulators and crystalline insulators, exemplified by Ge2Bi2O6 with a 0.26 eV full band gap.
A fine-tuned LLM called Perovskite-R1, built from curated perovskite literature and material libraries, proposes precursor additives and designs with some experimental validation showing improved stability and performance.
citing papers explorer
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Latent Genetic Algorithm for Crystal Structure Prediction
LGA employs latent-space interpolation from universal interatomic potentials for crossover in crystal structure prediction, raising HfO2 ground-state recovery to 60-95% and identifying unreported periodic structures in perovskite superlattices.
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Surrogate-Gated Generation and Foundation-Model Embeddings for Bayesian Materials Design
A Gaussian process surrogate gate inserted between generative crystal models and property oracles matches or exceeds ungated fine-tuning while using roughly one-fifth the oracle calls for heat capacity and bulk modulus.
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Bridging Atomistic Simulation and Experimental Processing Timescales with Goal-Directed Deep Reinforcement Learning
An E(3)-equivariant deep RL framework lets an O2 agent discover kinetically plausible diffusion and dissociation pathways in disordered Si/a-SiO2 without hand-crafted reaction coordinates or collective variables.
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Offline Materials Optimization with CliqueFlowmer
CliqueFlowmer combines clique-based model-based optimization with transformer and flow models to generate materials that optimize target properties better than generative baselines.
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Latent Diffusion Pretraining for Crystal Property Prediction
CrysLDNet combines VAE and latent diffusion pretraining on unlabeled crystals to improve graph encoder performance on property prediction by about 4-5% on JARVIS and MP datasets.
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Theory-Guided, Machine-Learning-Accelerated Discovery of a 3D Carbon Nested Nodal-Surface Semimetal
Discovery via symmetry-guided ML of Netsene (bct-C24), a dynamically stable carbon allotrope exhibiting nested nodal-surface semimetal behavior with Dirac-like crossings and drumhead surface states.
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Crys-JEPA: Accelerating Crystal Discovery via Embedding Screening and Generative Refinement
Crys-JEPA introduces a joint embedding predictive architecture that creates an energy-aware latent space, enabling embedding-based stability screening and a refinement pipeline that yields up to 72.7% gains on the V.S.U.N. metric for crystal generation.
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CrystalReasoner: Reasoning and RL for Property-Conditioned Crystal Structure Generation
CrystalReasoner combines LLM reasoning traces with physical priors and multi-objective RL to generate valid, stable, and property-conditioned crystal structures.
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Generation of magnetic metal-organic frameworks
Fine-tuning CHGNet on OMDB data and performing site substitution on QMOF prototypes yields novel highly magnetic MOFs.
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LEGO-MOF: Equivariant Latent Manipulation for Editable, Generative, and Optimizable MOF Design
LEGO-MOF maps MOF linkers to an equivariant latent space for continuous editing and uses test-time optimization to achieve a 147.5% average boost in pure CO2 uptake while preserving structural validity.
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MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures
MatterSim delivers a single deep learning force field that simulates inorganic materials across elements, 0-5000 K, and up to 1000 GPa with near first-principles accuracy for lattice dynamics, mechanics, and Gibbs free energies.
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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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Composable Crystals: Controllable Materials Discovery via Concept Learning
VQ-VAE concept learning enables controllable recombination of crystal motifs to generate structures with reported gains in validity-stability-uniqueness-novelty metrics on MP-20 and Alex-MP-20.
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Design Topological Materials by Reinforcement Fine-Tuned Generative Model
Reinforcement fine-tuning of a generative model produces new topological insulators and crystalline insulators, exemplified by Ge2Bi2O6 with a 0.26 eV full band gap.
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Perovskite-R1: a domain-specialized large language model for intelligent discovery of precursor additives and experimental design
A fine-tuned LLM called Perovskite-R1, built from curated perovskite literature and material libraries, proposes precursor additives and designs with some experimental validation showing improved stability and performance.
- Multimodal Crystal Flow: Any-to-Any Modality Generation for Unified Crystal Modeling