arXiv:2603.03517v2 Announce Type: replace-cross Abstract: General-purpose large language models (LLMs) that rely on in-context learning do not reliably deliver the scientific understanding and perfor...
arXiv:2608. 12219v1 Announce Type: new Abstract: Treating patients with combinations of drugs reduces the risk of resistance to any individual drug.
arXiv:2510. 22298v2 Announce Type: replace-cross Abstract: Uncovering the causal mechanisms of complex real-world systems remains a significant challenge, as these systems often entail high data collection costs and involve unknown interventions.
Pre-training has become a fundamental paradigm in modern machine learning, with one of its key empirical benefits being reduced downstream sample complexity as the scale of pre-training data increases. However, existing theoretical frameworks for pre-training do not fully explain this phenomenon.
arXiv:2602. 22822v3 Announce Type: replace Abstract: Tandem mass spectrometry (MS/MS) is central to small molecule identification, but current deep learning systems for spectrum prediction still remain difficult to evaluate and deploy in practice.
arXiv:2606. 02008v1 Announce Type: cross Abstract: Pre-training has become a fundamental paradigm in modern machine learning, with one of its key empirical benefits being reduced downstream sample complexity as the scale of pre-training data increases.
Monroe is a new molecular foundation model that improves upon existing models by pre‑training on over 81 million molecules from the PM6 quantum chemistry dataset, enhancing stereochemistry representation, and introducing novel training losses such as conformer denoising and embedding decorrelation. It also incorporates a prior‑data‑fitted model (TabPFN) for downstream in‑context prediction and demonstrates superior performance on Polaris benchmarks and activity cliff tests. Ablation studies show that the PFN‑based downstream approach can upgrade other models, producing state‑of‑the‑art variants MiniMol_PFN and CheMeleon_PFN.
arXiv:2608. 11444v1 Announce Type: cross Abstract: Drug response prediction (DRP) models are an active area of research in pharmacogenomics, with growing potential to accelerate the identification of effective anticancer drugs.
arXiv:2511.20510v3 Announce Type: replace Abstract: Molecule generation from extremely limited training data is a key challenge in drug discovery. Existing fragment-based methods are more suitable th...
arXiv:2607. 02850v1 Announce Type: new Abstract: Meta-learning without labeled data is crucial for real-world applications, where obtaining labeled datasets can be expensive or restricted due to privacy concerns.
arXiv:2610.19123v1 Announce Type: new Abstract: Generating novel molecules with desired properties is a central challenge in drug discovery. Although foundational work focused on de novo generation,...
arXiv:2507.07426v4 Announce Type: replace Abstract: Recent advances in large language models have demonstrated considerable potential in scientific domains such as drug repositioning. However, their...