arXiv Machine Learning August 6, 2026 By Marco Vieto Vega, Long D. Nguyen, Binh P. Nguyen

Geometry-Informed Parameter-Efficient Fine-Tuning of Pre-trained Molecular GNNs for Blood-Brain Barrier Permeability Prediction

Read the original on arXiv Machine Learning →

arXiv:2608. 04257v1 Announce Type: new Abstract: Blood-brain barrier permeability (BBBP) prediction is a critical screening task in central nervous system drug discovery, where candidate molecules must be assessed for whether they can cross, or should be prevented from crossing, the blood-brain barrier.

Summary generated by The Flow from the publisher's feed. The full article lives at arXiv Machine Learning.

fine-tuning

arXiv AI

Jul 24

SenCos-GEM: SENet-Calibrated and Law-of-Cosines-Constrained Geometry-Enhanced Molecular Representation for Property Prediction

arXiv:2607. 20551v1 Announce Type: cross Abstract: Effective molecular representation learning is crucial for accurate molecular property prediction.

By Tianming Han, Li Zhang, Qi Zhao

benchmarks

arXiv AI

Jun 3

Learning the Neighborhood: Contrast-Free Multimodal Self-Supervised Molecular Graph Pretraining

arXiv:2509. 22468v2 Announce Type: replace-cross Abstract: High-quality molecular representations are essential for property prediction and molecular design, yet large labeled datasets remain scarce.

By Boshra Ariguib, Mathias Niepert, Andrei Manolache

llms rag diffusion fine-tuning multimodal benchmarks

arXiv AI

Aug 6

Interpreting GFlowNets for Drug Discovery: What probes can and cannot show

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

rag efficiency safety

arXiv Machine Learning

Jul 8

Multimodal Molecular Representation Learning with Graph Neural Networks, Deep & Cross Networks, and SMILES Embeddings

arXiv:2607. 05736v1 Announce Type: new Abstract: Molecular property prediction often relies on isolated data modalities, where continuous 3D graph neural networks (GNNs) struggle to efficiently capture long-range topological dependencies and exact macroscopic heuristics.

By Qiwei Han, Chi Zhou, Ruobing Wang, Zheng Ma

rag diffusion efficiency multimodal benchmarks safety

arXiv Machine Learning

Jun 19

MolGraphBench: A Benchmark of GNN Architectures for Molecular Regression Tasks

arXiv:2602. 20573v3 Announce Type: replace Abstract: Molecules are often represented as SMILES strings, which can be readily converted to hand-crafted descriptors or fingerprints (FP) for molecular property prediction.

By Rajan, Ishaan Gupta

fine-tuning benchmarks

arXiv Machine Learning

Jun 11

Probabilistic Contrastive Pretraining for Multi-task ADME Property Prediction

arXiv:2606. 11508v1 Announce Type: new Abstract: Accurate prediction of absorption, distribution, metabolism, and excretion (ADME) properties is critical to drug discovery, but remains challenging because ADME endpoints are noisy, interdependent, and often data-limited.

By Yifan Xue, Srimukh Prasad Veccham, Saee Paliwal, Tyler Shimko, Micha Livne

llms fine-tuning

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SenCos-GEM: SENet-Calibrated and Law-of-Cosines-Constrained Geometry-Enhanced Molecular Representation for Property Prediction

Learning the Neighborhood: Contrast-Free Multimodal Self-Supervised Molecular Graph Pretraining

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MolGraphBench: A Benchmark of GNN Architectures for Molecular Regression Tasks

Probabilistic Contrastive Pretraining for Multi-task ADME Property Prediction