VINCENT is a post‑training framework that provides validated, chemically coherent explanations for drug synergy predictions by extracting atom‑pair evidence from attention and gradient signals, grouping them into motifs, and refining these motifs through repeated local perturbations. On a literature‑annotated subset of 25 drug pairs, VINCENT achieves a mean motif recall of 0.826, outperforming baselines (0.49–0.66). Across 71 test pairs, its validated interaction scores yield a TP/TN separation of 3.36, indicating more accurate recovery of literature‑supported molecular regions and better alignment with predictor behavior.
By Fan-Sheng Chuang, Xuchen Li, Yujing Bian, Kaixiong Zhou
ProbeMatchDTI is a new framework for drug‑target interaction prediction that uses probe‑driven pattern matching to preserve weak biochemical signals. It introduces IterProbe, which retains contextual states across refinement depths and selects them with learnable probes, and BindingProbe, which models drug‑protein complementarity at both local and whole‑pair levels. Experiments show that ProbeMatchDTI outperforms existing methods, improving AUC‑ROC by 2.0% on BindingDB and 0.5% on DrugBank, and its predictions can be integrated into downstream drug‑discovery workflows.
By Quan Hao, Mengyue Fan, Zifan Dong, Youru Li, Jianduo Zhao, Lechuan Xu, Hao Zhang, Fei Xia, Jigang Wang, Chong Qiu, Liguo Zhang
ProbeMatchDTI introduces a probe-driven framework for drug‑target interaction prediction that preserves weak biochemical signals by using IterProbe to retain contextual states and BindingProbe to model cross‑entity complementarity at multiple scales. The method improves AUC‑ROC by 2.0% on BindingDB and 0.5% on DrugBank compared to prior biochemical representation learning approaches. Feature‑level analyses confirm the effectiveness of the probe-driven pattern matching, and the predictions are linked to an evidence‑guided downstream drug‑discovery workflow for candidate refinement and validation planning.
arXiv:2606. 07698v1 Announce Type: cross Abstract: Graph neural networks (GNNs) applied to drug-drug interaction (DDI) prediction rely exclusively on molecular structure encoded as SMILES-derived graphs.
By Juergen Dietrich
arXiv:2609.37384v1 Announce Type: new
Abstract: Molecular representation learning is central to computer-aided drug discovery. Molecular graphs, SMILES strings, and 3D conformations provide complemen...
By Linqing Mo, Jiayu Zhou, Bin Chen
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.
By Amirtha Varshini A S, Duminda S. Ranasinghe, Hok Hei Tam
arXiv:2407. 07357v3 Announce Type: replace Abstract: Predicting signed interactions in biological networks is crucial for understanding drug mechanisms and facilitating drug repurposing.
By Ziye Zhou, Meijie Wang, Lun Yu
arXiv:2606. 14245v1 Announce Type: new Abstract: Drug-target interaction (DTI) and affinity (DTA) predictors increasingly achieve strong benchmark scores, yet their internal use of sequence, fingerprint, and graph features often remains opaque.
By Ali Vefghi, Zahed Rahmati, Mohammad Akbari
arXiv:2608.30674v1 Announce Type: cross
Abstract: Accurate molecular property prediction requires both statistical reliability and chemical reasoning. Graph neural networks can be calibrated directly...
By Wentao Li, Jiangjie Qiu, Yijun Li, Leyi Zhao, Xiaonan Wang
The paper introduces ReGeoDTA, a framework that preserves chemical heterogeneity and continuous geometric relationships in drug and protein representations to improve drug–target affinity prediction. Experiments on three benchmark datasets show that maintaining representation fidelity consistently enhances predictive accuracy across various DTA architectures, while degrading representations harms performance and cannot be recovered by more complex downstream models. The study highlights representation fidelity as a key upstream design principle for accurate and generalizable affinity prediction.
By Yixiao Li, Yining Qian, Yefan Chen, Zenghui Chen, Jiayue Sun, Yuhai Zhao, Cheng Tan, An-Yang Lu
arXiv:2607. 08404v1 Announce Type: cross Abstract: Current computational approaches for drug design typically focus on generating molecules conditioned on specific targets or general molecular properties, often neglecting the influence of disease context on target behavior and therapeutic outcomes.
By Ali Motahharynia, Mohammadreza Ghaffarzadeh-Esfahani, Mahsa Sheikholeslami, Navid Mazrouei, Matin Irajpour, Yousof Gheisari, Hajar Sirous
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.
By Blazej Banaszewski, Andrew W. Fitzgibbon