arXiv:2410. 05289v4 Announce Type: replace Abstract: Background: Neurosymbolic (NeSy) artificial intelligence describes the combination of logic or rule-based techniques with neural networks.
arXiv:2511. 19264v2 Announce Type: replace-cross Abstract: Generative Flow Networks (GFlowNets) construct molecules through sequential decisions, but their internal policies remain opaque, limiting adoption in drug discovery, where chemists need interpretable rationales for proposed structures.
arXiv:2609.06779v1 Announce Type: cross Abstract: Drug repurposing aims to identify new therapeutic uses for existing compounds and, compared with de novo drug discovery, offers a faster and more cos...
arXiv:2606. 03435v1 Announce Type: new Abstract: Cell Painting combines multiplexed fluorescent staining, high-content imaging, and quantitative analysis to generate high-dimensional phenotypic readouts to support diverse downstream tasks such as mechanism-of-action (MoA) inference, toxicity prediction, and construction of drug-disease atlases.
arXiv:2608. 10480v1 Announce Type: new Abstract: Large language models (LLMs) are widely applied across chemical tasks, such as molecular property prediction, which underpins drug discovery.
arXiv:2510. 23379v2 Announce Type: replace-cross Abstract: We investigate a relatively under-explored class of hybrid neurosymbolic models that integrate symbolic learning with neural reasoning to construct data generators meeting formal correctness criteria.
arXiv:2607. 02928v1 Announce Type: new Abstract: Cold-start drug-drug interaction (DDI) prediction for new drugs is critical for minimizing unexpected adverse drug reactions.
Large language models (LLMs) are widely applied across chemical tasks, such as molecular property prediction, which underpins drug discovery. Molecular LLMs represent a molecule through several modalities, notably a 1D SMILES sequence or a 2D molecular graph.
arXiv:2603.08166v2 Announce Type: replace Abstract: Automated Drug Combination Extraction (DCE) from large-scale biomedical literature is crucial for advancing precision medicine and pharmacological...
arXiv:2606. 01042v1 Announce Type: cross Abstract: Perturbation experiments are central to understanding cellular mechanisms, but remain costly and sparse, motivating prediction of gene expression responses for unobserved conditions.
SMILESGNN is a multimodal architecture that fuses a SMILES Transformer encoder with a GATv2 graph encoder through cross‑attention, enabling interpretable clinical toxicity predictions. The model retains an explicit graph branch, allowing GNNExplainer to identify substructures linked to toxicity. On the ClinTox dataset it achieves an AUC‑ROC of 0.987 and F1 of 0.906 with only 0.4 M parameters, while on Tox21 it attains a mean AUC‑ROC of 0.750, comparable to strong single‑modality baselines.
arXiv:2603. 02274v3 Announce Type: replace-cross Abstract: Precision oncology is currently limited by the small-N, large-P paradox, where high-dimensional genomic data is abundant but pharmacological response samples are sparse.
BIRDNet is a neural network that mines Boolean implication relationships (BIRs) from tabular data and encodes them as a sparse, interpretable architecture where each hidden unit represents a mined rule connecting two features. The design yields a model that is at most 2/d of the weights active per layer and retains symbolic identities for each unit, allowing direct rule extraction without surrogate models. Experiments on six transcriptomic and proteomic datasets show BIRDNet achieves AUROC within 0.02 of the best dense baseline while using up to 95× fewer active parameters, and its first‑layer rules align with known biological signatures.