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

Phase behavior,crystal structure,and superprotonic conductivity of Cs[(H2PO4)1-2y(HPO4)y]: phosphate deficient analogs to cubic CsH2PO4 in the (1-x)CsH2PO4 – xCs2HPO4 system

Mapping the configuration space of half-Heusler compounds via subspace identification for thermoelectric materials discovery

Deciphering self-assembly mechanisms of IRMOF-n-inspired three-dimensional cubic-symmetry nanoporous crystals from multiscale simulations.

Diversification of acridinium photocatalysts: Property tuning and reactivity in model reactions

Crystal Generative Modeling with Explicit Autoregressive Conditional Likelihoods and Nontrivial Space Group Stabilizers

Real-time design of architectural structures with differentiable simulators and neural networks

Graph Neural Networks Gone Hogwild

Designing Mechanical Meta-Materials by Learning Equivariant Flows

Amphoteric doping and thermoelectric transport in the CuInTe2–ZnTe solid solution

Modeling glasses from first-principles using random structure sampling

Ag Vacancies as “Killer-Defects” in CaAgSb Thermoelectrics

Towards MatCore: A Unified Metadata Standard for Materials Science

Complex Thermoelectric Transport in Bi-Sb Alloys

Basin-Size Mapping: Prediction of Metastable Polymorph Synthesizability Across TaC–TaN Alloys

AI-Ready Data: Knowledge Extraction from Archival Lab Notebooks

LLM4Mat-Bench: Benchmarking Large Language Models For Materials Property Prediction.

MOFs to enhance green NH3 synthesis in plasma reactors: hierarchical computational screening enhanced by iterative machine learning

Multiple defect states engineering towards high thermoelectric performance in GeTe-based materials