conftrace_

molecular property

6 papers

Explore in graph

Co-occurring keywords

molecular property prediction (84) graph neural network (3962) molecular graph (58) physical consistency (4) heterogeneous datum (119) structure prediction (16) drug discovery (119) molecular design (26) virtual screening (11) molecule property prediction (3)

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
Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning NIPS 2024
WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking NIPS 2024
Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity ICML 2021
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics ICML 2020