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

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

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

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

High Temperature Phase Transformations and Superprotonic Conductivity in Cs2(HSeO4)(H2PO4)

Diversity-driven, efficient exploration of a MOF design space to optimize MOF properties: application to NH3 adsorption

Active learning of alchemical adsorption simulations; towards a universal adsorption mode

Automated Discovery of Reprogrammable Nonlinear Dynamic Metamaterials

DimBridge: Interactive Explanation of Visual Patterns in Dimensionality Reductions with Predicate Logic

Recyclable All-in-One Organo-Photo-Auxiliaries Enabling (sp3)C−(sp3)C Coupling Reactions with Diverse Functionalities

Enhancing Semantic Interoperability Across Materials Science With HIVE4MAT

Beware of Validation by Eye: Visual Validation of Linear Trends in Scatterplots

Coupling form-finding methods for efficient structural shape optimization via gradient descent