Pre-training molecular representation model with spatial geometry for property prediction.
Yishui LiWei WangJie LiuChengkun WuPublished in: Comput. Biol. Chem. (2024)
Keyphrases
- prediction model
- probabilistic model
- three dimensional
- prior knowledge
- mathematical model
- spatial structure
- predictive model
- geometric constraints
- parametric representation
- social networks
- configuration space
- radial basis function network
- relative position
- formal model
- experimental data
- spatial data
- computational model
- objective function