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MolPaQ: Modular Quantum-Classical Patch Learning for Interpretable Molecular Gen

BACKGROUND
1 SIGNALFIRST DETECTED 13 April 2026
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13 Apr
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12 May
From Holo Pockets to Electron Density: GPT-style Drug Design with Density

arXiv:2605.08767v1 Announce Type: new Abstract: Recent advances in generative modeling have enabled significant progress in structure-based drug design (SBDD). Existing methods

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20 Mar
MolRGen: A Training and Evaluation Setting for De Novo Molecular Generation with Reasonning Models

arXiv:2603.18256v1 Announce Type: cross Abstract: Recent advances in reasoning-based large language models (LLMs) have demonstrated substantial improvements in complex

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18 Jun
Comprehensive pKa Data Augmentation from Limited Real Data through an Engineered Models-Quantum Framework

arXiv:2606.17077v1 Announce Type: cross Abstract: Proton dissociation constants (pKa) are critical for functional molecule discovery and molecular modeling. Building on iBonD, the

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15 Sept
Fraglingo: Molecular Design via Attachment-Aware Autoregressive Fragment Generation

arXiv:2609.13519v1 Announce Type: new Abstract: Molecular design is most effective when generation mirrors the edits chemists actually make: extending a scaffold, replacing a

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7 May
A large language model-type architecture for high-dimensional molecular potential energy surfaces

arXiv:2412.03831v2 Announce Type: cross Abstract: Computing high-dimensional potential energy surfaces for molecular systems and materials is considered to be a great challenge in

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23 Jul
ChemHyperMag: Physics-informed magnetic hypergraph learning improves molecular ADMET prediction

arXiv:2607.18332v2 Announce Type: cross Abstract: Accurate prediction of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) is important for drug discovery.

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