arXiv:2604. 16205v2 Announce Type: replace-cross Abstract: Computational X-ray absorption near-edge structure (XANES) is widely used to interpret local coordination environments, oxidation states, and electronic structure in chemically complex systems.
Summary generated by The Flow from the publisher's feed. The full article lives at arXiv AI.
arXiv:2602. 17902v2 Announce Type: replace Abstract: Large language models (LLMs) can plan scientific workflows and generate code, but these capabilities do not specify how scientific state is validated, transferred and recorded across heterogeneous computational and experimental operations.
arXiv:2608. 04942v1 Announce Type: cross Abstract: CheMLFlow is an open-source platform for building and executing end-to-end, high-throughput, and agentic workflows for scientific and technological applications.
arXiv:2606. 03660v1 Announce Type: new Abstract: Large language models are increasingly used as chemistry assistants, yet most chemistry benchmarks still score only final answers.
CheMLFlow is an open-source platform for building and executing end-to-end, high-throughput, and agentic workflows for scientific and technological applications. CheMLFlow targets a common bottleneck in scientific machine learning development, where researchers often need to assemble data acquisition, curation, representation, model training, validation, screening, interpretation, and reporting into a reproducible pipeline, even when their primary research contribution concerns only one stage.
arXiv:2608. 06961v1 Announce Type: new Abstract: Early-stage molecular design is an iterative process, not just a task of generating molecules.
arXiv:2607. 10559v1 Announce Type: new Abstract: Metal-organic frameworks (MOFs) offer a highly modular platform for adsorptive gas separation, yet their vast reticular design space makes inverse design difficult under simultaneous constraints of chemical validity, separation performance, and structural diversity.