arXiv:2605. 26540v2 Announce Type: replace-cross Abstract: Energetic materials power mining, demolition, propulsion and airbags, yet today's compounds were designed decades ago.
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arXiv:2607. 20194v1 Announce Type: new Abstract: The development of organic light-emitting diode (OLED) materials faces the compounded challenges of an astronomically large chemical space, stringent quantum-chemical constraints, and a scarcity of labeled data.
arXiv:2606. 30961v1 Announce Type: cross Abstract: Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species.
arXiv:2608. 03260v1 Announce Type: new Abstract: Pretraining has shown strong potential for learning transferable representations, yet it remains underexplored for electron-density-based molecular learning.
arXiv:2606. 00794v1 Announce Type: cross Abstract: Merging first-principles calculations with machine learning (ML), we aim to accelerate the exploration of catalytic behaviour in novel materials.
arXiv:2606. 30170v1 Announce Type: cross Abstract: Generative molecular design is shaped by simple proxy benchmarks for drug-like properties and models pretrained on large pharmaceutical datasets.
arXiv:2606. 13955v1 Announce Type: new Abstract: Latent diffusion is a promising framework for scalable 3D molecular generation, but it requires a latent space that remains smooth, valid, and navigable beyond posterior samples.