4 papers
RxnCLF: Contrastive Transformation-Aware Reaction Foundation Model for Improved Reactivity Prediction
Yiting Zheng, Cheng Fang, Anthony Donofrio +1
Reaction yield prediction remains challenging because labeled data are scarce and reaction space is both combinatorially large and sparsely populated, limiting the generalization o…
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
Yu Shee, Anton Morgunov, Haote Li +1
Traditional computer-aided synthesis planning (CASP) methods rely on iterative single-step predictions, leading to exponential search space growth that limits efficiency and scalab…
Simulating electronic structure on bosonic quantum computers
Rishab Dutta, Nam P. Vu, Chuzhi Xu +7
Quantum harmonic oscillators, or qumodes, provide a promising and versatile framework for quantum computing. Unlike qubits, which are limited to two discrete levels, qumodes have a…
Kernel-Elastic Autoencoder for Molecular Design
Haote Li, Yu Shee, Brandon Allen +2
We introduce the Kernel-Elastic Autoencoder (KAE), a self-supervised generative model based on the transformer architecture with enhanced performance for molecular design. KAE is f…