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

The effect of geometric tiling parameters on the stiffness of a rotational kirigami system

Apparatus for the room temperature measurement of low field Nernst and magneto-Seebeck coefficients

All "Roads" Lead to Rocksalt

Probabilistic Prediction of Material Stability: Integrating Convex Hulls into Active Learning

Resolving local ordering and structure in MnxGe1−x Te alloys through thermodynamic ensembles of pair distribution functions

Quality-Weighted Vendi Scores And Their Application To Diverse Experimental Design

Generative Marginalization Models