GB-FESO backpropagates a KL-divergence loss through a frozen conditional diffusion model's sampling trajectory to optimize system parameters so the generated ensemble matches a target free-energy surface.
Butler, Daniel W
6 Pith papers cite this work, alongside 4,547 external citations. Polarity classification is still indexing.
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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.
ARIA is a three-tier causal framework that conditions LLM knowledge use on mechanistic completeness for forward prediction and inverse design of 2D materials, producing auditable traces.
AIMBio-Mat is a conceptual blueprint for an AI-native, FAIR, governance-aware decision layer that formulates biomedical-materials discovery as constrained multi-objective optimization under uncertainty.
Proposes a regional data-centric materials science ecosystem for the Great Plains, identifying five barriers to data sharing and outlining a staged roadmap illustrated by a high-purity germanium pilot.
A survey of generative crystal modeling, multimodal learning, and closed-loop inverse design pipelines for crystalline solids, including failure modes and evaluation practices.
citing papers explorer
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Gradient-Based Inverse Design of Free-Energy Landscapes with Diffusion Models
GB-FESO backpropagates a KL-divergence loss through a frozen conditional diffusion model's sampling trajectory to optimize system parameters so the generated ensemble matches a target free-energy surface.
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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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ARIA: A Causal-Aware Framework for Rescuing LLM Reasoning in Trustworthy Materials Discovery
ARIA is a three-tier causal framework that conditions LLM knowledge use on mechanistic completeness for forward prediction and inverse design of 2D materials, producing auditable traces.
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AIMBio-Mat: An AI-Native FAIR Platform for Closed-Loop Materials Discovery and Biomedical Translation
AIMBio-Mat is a conceptual blueprint for an AI-native, FAIR, governance-aware decision layer that formulates biomedical-materials discovery as constrained multi-objective optimization under uncertainty.
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Building a Regional Data-Centric Materials Science Ecosystem for Processing-Rich Materials Innovation in the Great Plains
Proposes a regional data-centric materials science ecosystem for the Great Plains, identifying five barriers to data sharing and outlining a staged roadmap illustrated by a high-purity germanium pilot.
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Towards Automated Discovery: A Review of Generative Models, Multimodal Learning and Closed-Loop Workflows in Inverse Materials Design
A survey of generative crystal modeling, multimodal learning, and closed-loop inverse design pipelines for crystalline solids, including failure modes and evaluation practices.