相关论文: Mofasa: A Step Change in Metal-Organic Framework G…
Molecule generation is advancing rapidly in chemical discovery and drug design. Flow matching methods have recently set the state of the art (SOTA) in unconditional molecule generation, surpassing score-based diffusion models. However,…
We present a novel phase-field model development capability in the open source MOOSE finite element framework. This facility is based on the 'modular free energy' approach in which the phase-field equations are implemented in a general form…
Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport…
The key challenge in advancing multivalent-ion batteries lies in finding suitable intercalation hosts. Open-tunnel oxides, featuring one-dimensional channels or nanopores, show promise for enabling effective ion transport. However, the vast…
The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…
Catalyst discovery is paramount to support access to energy and key chemical feedstocks in a post fossil fuel era. Exhaustive computational searches of large material design spaces using ab-initio methods like density functional theory…
The building climate industry and its influence on energy consumption have consequences on the environment due to the emission of greenhouse gasses. Improving the efficiency of this sector is essential to reduce the effect on climate…
Controlling thermal expansion is an important, not yet resolved, and challenging problem in materials research. A conceptual design is introduced here for the first time, for the use of MOFs as platforms for controlling thermal expansion…
In this work, we present an extensive computational study on the Ziff-Gulari-Barshad (ZGB) model extended in order to include the spatial diffusion of oxygen atoms and carbon monoxide molecules, both adsorbed on the surface. In our…
Water pollution has become a global problem. Sources of wastewater majorly include industrial and commercial sectors. To cater to the exponential increase in clean water, efficient technologies are needed to treat wastewater. Several…
Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…
Achieving large-area uniform two-dimensional (2D) metal-organic frameworks (MOFs) and controlling their electronic properties on inert surfaces is a big step towards future applications in electronic devices. Here we successfully fabricated…
Three-dimensional molecular generators based on diffusion models can now reach near-crystallographic accuracy, yet they remain fragmented across tasks. SMILES-only inputs, two-stage pretrain-finetune pipelines, and one-task-one-model…
The computational discovery and design of new crystalline materials, particularly metal-organic frameworks (MOFs), heavily relies on high-quality, computation-ready structural data. However, recent studies have revealed significant error…
Diffusion models have emerged as a leading technique for generating images due to their ability to create high-resolution and realistic images. Despite their strong performance, diffusion models still struggle in managing image collections…
MIL-100 (Fe) is a highly porous metal-organic framework (MOF), considered as a promising carrier for drug delivery, and for gas separation and capture applications. However, this functional material suffers from elaborated and toxic…
Conventional generative models for materials discovery are predominantly trained and validated using data from Density Functional Theory (DFT) with approximate exchange-correlation functionals. This creates a fundamental bottleneck: these…
Metal organic frameworks are nano porous adsorbents of relevance to gas separation and catalysis, and O2 separation from air is essential to diverse industrial applications. A metal organic framework Fe2(DOBDC), also known as a MOF74, can…
The presence of open active metal sites in Metal-Organic Frameworks (MOFs) exhibit higher catalytic activity. However, rational accomplishment of MOFs in heterogeneous catalysis is limited due to coordination bonds. Recently balanced…
Conditional Flow Matching (CFM) models can generate high-quality samples from a non-informative prior, but they can be slow, often needing hundreds of network evaluations (NFE). To address this, we propose Implicit Dynamical Flow Fusion…