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.
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Exploring the chemical space of flexible molecules remains challenging because the vast number of possible compounds and conformations, together with the increasing cost and limited generalization of...
arXiv:2609.16527v1 Announce Type: cross Abstract: Exploring the chemical space of flexible molecules remains challenging because the vast number of possible compounds and conformations, together with...
BOOM is a new benchmark for evaluating out‑of‑distribution (OOD) molecular property predictions in machine learning. It provides chemically‑informed tests across common property prediction tasks and assesses over 150 model‑task combinations. The study shows that current models, including chemical foundation models, struggle to generalize OOD, with the best model still exhibiting three times higher error than in‑distribution predictions.
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.
The paper introduces NSA-Bench, a public benchmark for predicting nano self‑assembly (NSA) between molecular pairs, framing it as a binary classification problem. It presents NSA‑Net, a multimodal learning framework that fuses graph topology, sequence semantics, and physicochemical descriptors to predict self‑assembly, achieving high ROC‑AUC scores and outperforming existing baselines. The study also demonstrates how NSA‑Net’s predictions can guide experimental formulation refinement through an NSA‑Agent case study.
arXiv:2607. 03787v1 Announce Type: new Abstract: Accurately modeling biomolecular interactions is a central bottleneck in biology and therapeutic discovery.