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In the pursuit of a carbon-neutral future, hydrogen emerges as a pivotal element, serving as a carbon-free energy carrier and feedstock. As efforts to decarbonize sectors such as heating and transportation intensify, understanding and…
Light-driven plasmonic enhancement of chemical reactions on metal catalysts is a promising strategy to achieve highly selective and efficient chemical transformations. The study of plasmonic catalyst materials has traditionally focused on…
Water electrolysis is promising for industrial hydrogen production to achieve a sustainable and green hydrogen economy, but the high cost of the technology limits its market share. Developing efficient yet economic electrocatalysts is…
The integration of artificial intelligence and science has resulted in substantial progress in computational chemistry methods for the design and discovery of novel catalysts. Nonetheless, the challenges of electrocatalytic reactions and…
Generative Flow Networks (GFlowNets) enable structured generation with inherent diversity, but existing sampling strategies often rely on weak guided exploration, slowing early discovery of high-reward candidates. In tasks such as molecular…
Dynamic GNN inference has exhibited effectiveness in High Energy Physics (HEP) experiments at High Luminosity Large Hadron Collider (HL-LHC) due to strong capability to model complex particle interactions in collision events. Future HEP…
Phosphorene, a monolayer of bulk black phosphorus, is promising for light harvest owing to its high charge mobility and tunable direct band gap covering a broad spectral range of light. Here, via atomic-scale first-principles simulations,…
Generative Flow Networks (GFlowNets) are a new family of probabilistic samplers where an agent learns a stochastic policy for generating complex combinatorial structure through a series of decision-making steps. Despite being inspired from…
Janus type Water-Splitting Catalysts have attracted highest attention as a tool of choice for solar to fuel conversion. AISI Ni 42 steel was upon harsh anodization converted in a bifunctional electrocatalyst. Oxygen evolution reaction-…
The performance of sensor arrays in sensing and wireless communications improves with more elements, but this comes at the cost of increased energy consumption and hardware expense. This work addresses the challenge of selecting $k$ sensor…
Generative Flow Networks, or GFlowNets, offer a promising framework for molecular design, but their internal decision policies remain opaque. This limits adoption in drug discovery, where chemists require clear and interpretable rationales…
Solid polymer electrolytes hold significant promise as materials for next-generation batteries due to their superior safety performance, enhanced specific energy, and extended lifespans compared to liquid electrolytes. However, the…
Hybrid-electric propulsion systems powered by clean energy derived from renewable sources offer a promising approach to decarbonise the world's transportation systems. Effective energy management systems are critical for such systems to…
Hydrogen-electrical microgrids are increasingly assuming an important role on the pathway toward decarbonization of energy and transportation systems. This paper studies networked hydrogen-electrical microgrids planning (NHEMP), considering…
Hydrogen activation is a key elementary step in catalytic hydrogenation. In heterogeneous catalysis, it usually proceeds through dissociative adsorption on metal nanoparticles followed by surface diffusion or spillover, whereas homogeneous…
Generative Flow Networks for continuous scenarios (CFlowNets) have shown promise in solving sequential decision-making tasks by learning stochastic policies using a flow and a retrieval network. Despite their demonstrated efficiency…
Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…
Additive manufacturing has enabled the fabrication of advanced reactor geometries, permitting larger, more complex design spaces. Identifying promising configurations within such spaces presents a significant challenge for current…
Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
The expansion of renewable energy sources leads to volatility in electricity generation within energy systems. Subsurface storage of hydrogen in salt caverns can play an important role in long-term energy storage, but their global potential…