A General-Purpose Framework for Chemical Reaction Representation with Atomic Correspondence and Flexible Condition Adaptation

arXiv:2411.17629 · cs.LG, cs.AI · Submitted 2024-11-26 · Read on arXiv

cs.LG, cs.AI

Submitted: 2024-11-26

Updated: 2026-08-26

Terminology

• Accuracy — 32× in this paper · explained in 1 episode
• Alignment — 26× in this paper · explained in 1 episode
• Transformer — 22× in this paper · explained in 2 episodes
• Representation Learning — 19× in this paper · explained in 2 episodes
• Downstream Tasks — 9× in this paper · explained in 2 episodes
• Attention Mechanism — 8× in this paper · explained in 3 episodes
• Embeddings — 8× in this paper · explained in 2 episodes
• Feature Extraction — 5× in this paper · explained in 2 episodes
• Benchmark — 4× in this paper · explained in 2 episodes
• Cross-Attention Mechanism — 4× in this paper · explained in 2 episodes
• Robustness — 4× in this paper · explained in 5 episodes
• Adaptation — 3× in this paper · explained in 1 episode
• Ablation — 2× in this paper · explained in 1 episode
• Ablation study — 2× in this paper · explained in 1 episode
• Adam — 2× in this paper · explained in 2 episodes
• Adaptability — 2× in this paper · explained in 1 episode
• Core — 2× in this paper · explained in 2 episodes
• Diffusion Model — 2× in this paper · explained in 8 episodes
• Diffusion Models — 2× in this paper · explained in 6 episodes
• Sparsity — 2× in this paper · explained in 4 episodes
• Aggregation — 1× in this paper · explained in 1 episode
• DFT Calculations — 1× in this paper · explained in 2 episodes
• Feature Selection — 1× in this paper · explained in 4 episodes
• Fingerprinting — 1× in this paper · explained in 2 episodes
• GNNs — 1× in this paper · explained in 2 episodes
• Generalizability — 1× in this paper · explained in 6 episodes
• Graph Neural Network (GNN) — 1× in this paper · explained in 3 episodes
• Loss Function — 1× in this paper · explained in 2 episodes
• Predictive Modeling — 1× in this paper · explained in 2 episodes
• Self-Supervised Learning — 1× in this paper · explained in 8 episodes
• Tokenization — 1× in this paper · explained in 2 episodes

Sources

• Layer Normalization
• Adam: A Method for Stochastic Optimization

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