Skip to content
conftrace_

molecular property

8 papers

Explore in graph

Co-occurring keywords · papers mentioning both

molecular property prediction (4) graph neural network (3) drug discovery (2) molecular graph (2) explainable search (1) geometric tensor (1) physical consistency (1) heterogeneous data (1) structure prediction (1) evolutionary algorithm (1)

Papers

Improve Molecular Conformation Modeling with Geometric Deep Learning AAAI 2026 GAMIC: Graph-Aligned Molecular In-context Learning for Molecule Analysis via LLMs EMNLP 2025 GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks ICLR 2025 Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning NeurIPS 2024 WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking NeurIPS 2024 Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity ICML 2021 Molecule Optimization by Explainable Evolution ICLR 2021 Reinforcement Learning for Molecular Design Guided by Quantum Mechanics ICML 2020