Differentiable force density method for the design of lightweight structures. Computer Methods in Applied Mechanics and Engineering.

The Metadata Ecosystem and AI: Enabling FAIR and AI‐Ready Data

Two-Dimensional Interaction Parameter Histograms as a Simple and Versatile Nanoporous Material Representation for Machine Learning Prediction of Adsorption Properties

Structural properties, multiscale disorder and energy transport limitations in perylene diimide materials

A Single Architecture for Representing Invariance Under Any Space Group

Synthesis, Crystal Structure, and Transport in Ordered Vacancy Compound Hg2SiTe4

High-performance training and inference for deep equivariant interatomic potentials

Integrating data science and machine learning with an aldol condensation laboratory.

Incongruent Melting and Phase Diagram of SiC from Machine Learning Molecular Dynamics

Continuous alloying between rocksalt and half-Heusler structures drives metal-semiconductor transition in ErNixSb

Nonlinear Mechanical Metamaterial Cloaks

X-ray and neutron diffraction studies of single-crystal cubic Cs2(HSO4)(H2PO4)

From Analog Records to Computational Research Data: Building the AI-Ready Lab Notebook

Space Group Equivariant Crystal Diffusion.

Machine Learning to Design Metal-Organic Frameworks: Progress and Challenges from a Data Efficiency Perspective

Equilibrium of Maya arches with thrust line analysis

Intermolecular charge-transfer phosphorescence in organometallic–organic doped crystals dominated by the iridium complex lattice

Highly Accurate and Fast Prediction of MOF Free Energy Via Machine Learning

MuAPBEK: An Improved Analytical Kinetic Energy Density Functional for Quantum Chemistry

Expressivity of Determinantal Ansatzes for Neural Network Wave Functions

Controlling the Order–Disorder Transition Temperature through Anion Substitution in CuCrX2 (X = S,Se,Te)

High-throughput and machine-learning approaches for thermoelectric materials

Diagonal symmetrization of neural network solvers for the many-electron Schrödinger equation.

Efficiently vectorizing MCMC on modern accelerators.

Data-driven Insights on the Impact of Functionalization on Metal-Organic Framework (MOF) Free Energies.

Heat transport properties of PbTe(1-x)Se(x) alloys using equivariant graph neural network interatomic potential

LLM-Prop: predicting the properties of crystalline materials using large language models

Thermal and electronic transport properties of ACrX2 superionic conductors (A=Cu,Ag and X=S,Se)

A multivariate library of zirconia metal-organic frameworks with dissolved permanent dipoles and concentration-dependent optical and dielectric response.

Benchmarking Visual Language Models on Standardized Visualization Literacy Tests

Cyclobutane-linked nanothreads through thermal and photochemically mediated polymerization of cyclohexadiene