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Latest

• ReactionAtlas: Ab origine exploration of chemical reaction networks with machine learning
• Publications
• How simple can you go? An off-the-shelf transformer approach to molecular dynamics
• Gradient-guided furthest point sampling for robust training set selection
• Generative pseudo-force fields for molecular generation
• Architecture of Chinese chemical element names
• Towards Symbolic XAI -- Explanation Through Human Understandable Logical Relationships between Features
• Physical-chemistry-inspired AI for catalyst design
• Molecular similarity in machine learning of energies in chemical reaction networks
• Enhancing diffusion models efficiency by disentangling total-variance and signal-to-noise ratio