Chirality emerges in SMILES translation models through an abrupt encoder-centered reorganization of representations after a long plateau, identified via checkpoint analysis and ablation.
N., Duvenaud, D., Hernández -Lobato, J
8 Pith papers cite this work. Polarity classification is still indexing.
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SCPT creates similarity-constrained preference triplets from scaffolds to train LLMs as conditional molecular editors that improve properties while keeping scaffolds intact.
NEAT achieves state-of-the-art 3D molecular generation on QM9 and GEOM-Drugs via a neighborhood-guided autoregressive set transformer that ensures atom-level permutation invariance and offers a significant speed advantage.
SyNGLER generates synthetic networks by reconstructing latent embeddings with a distribution-free generator over learned node embeddings from latent space models, with consistency guarantees on edge distributions and better preservation of network moments and degrees than prior methods.
Chemically meaningful steering for properties like cLogP and TPSA emerges in entangled Transformer-VAE latent spaces only after controlling for SELFIES representation confounds through residualization and decoded traversals.
A variational quantum autoencoder detects anomalies in brain MRI by scoring resistance to compression, reporting slice-level ROC-AUC of 0.95 and outperforming classical autoencoders and PCA on public datasets.
Hyformer jointly models molecule generation and property prediction via alternating attention and joint pre-training, showing synergistic gains in conditional sampling, OOD prediction, and a drug design case for antimicrobial peptides.
A survey of generative crystal modeling, multimodal learning, and closed-loop inverse design pipelines for crystalline solids, including failure modes and evaluation practices.
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Towards Automated Discovery: A Review of Generative Models, Multimodal Learning and Closed-Loop Workflows in Inverse Materials Design
A survey of generative crystal modeling, multimodal learning, and closed-loop inverse design pipelines for crystalline solids, including failure modes and evaluation practices.