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3d conformation

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large language model (2) graph neural network (2) hamiltonian neural network (2) molecular representation (2) drug discovery (2) molecular graph (2) molecular relational learning (1) self-adaptive ordering (1) molecular stereochemistry (1) molecule representation (1)

Papers

Improving Large Molecular Language Model via Relation-aware Multimodal Collaboration AAAI 2026 DO-CoLM: Dynamic 3D Conformation Relationships Capture with Self-Adaptive Ordering Molecular Relational Modeling in Language Models IJCAI 2025 LagNet: Deep Lagrangian Mechanics for Plug-and-Play Molecular Representation Learning AAAI 2023 Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion NeurIPS 2023 Conformation-Guided Molecular Representation with Hamiltonian Neural Networks ICLR 2021