ConSolv: Solvent-Conditional Machine Learning Implicit Solvent Potential

arXiv:2606.24983 · physics.chem-ph, cs.LG · Submitted 2026-06-23 · Read on arXiv

physics.chem-ph, cs.LG

Submitted: 2026-06-23

Updated: 2026-09-25

Terminology

• Accuracy — 23× in this paper · explained in 1 episode
• Ab Initio — 12× in this paper · explained in 1 episode
• Benchmark — 11× in this paper · explained in 2 episodes
• Generalization — 10× in this paper · explained in 13 episodes
• Embeddings — 9× in this paper · explained in 2 episodes
• Attention Mechanism — 6× in this paper · explained in 2 episodes
• Root Mean Squared Error — 5× in this paper
• Transferability — 5× in this paper · explained in 4 episodes
• Mean Absolute Error — 4× in this paper
• Artificial Intelligence (AI) — 3× in this paper · explained in 2 episodes
• Fidelity — 3× in this paper · explained in 2 episodes
• Consistency — 2× in this paper · explained in 3 episodes
• Contrastive Learning — 2× in this paper · explained in 5 episodes
• Aggregation — 1× in this paper · explained in 1 episode
• Bennett Acceptance Ratio — 1× in this paper
• Computational overhead — 1× in this paper · explained in 2 episodes
• Cross-Attention Mechanism — 1× in this paper · explained in 2 episodes
• Density Functional Theory (DFT) — 1× in this paper · explained in 2 episodes
• Failure Modes — 1× in this paper · explained in 3 episodes
• GNNs — 1× in this paper · explained in 2 episodes
• Generalizability — 1× in this paper · explained in 6 episodes
• Grounding — 1× in this paper · explained in 3 episodes
• Interpretability — 1× in this paper · explained in 15 episodes
• Latent Space — 1× in this paper · explained in 7 episodes
• Loss Function — 1× in this paper · explained in 2 episodes
• Robustness — 1× in this paper · explained in 5 episodes
• Simplified Molecular Input Line Entry System — 1× in this paper
• Transfer Learning — 1× in this paper · explained in 10 episodes

Sources

• Aluminum solidification and nanopolycrystal deformation via a Graph Neural Network Potential and Million-Atom Simulations
• Predicting solvation free energies with an implicit solvent machine learning potential
• The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models

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