292 citations · 341 across the 8 of their papers we have counts for
9 papers
Scientific Discovery under Validation Congestion via Multi-Fidelity Pairwise Rankings
Kevin Tirta Wijaya, Alston Lo, Michael Sun +2
Modern computational methods can now propose candidate molecules, materials, and other scientific designs at an unprecedented scale, creating a validation congestion where candidat…
Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching
Alston Lo, Luka Mucko, Austin H. Cheng +4
Organic crystal structure prediction (CSP) is a requirement for computational modelling of organic solids, but traditionally costs several CPU-years per molecule. Generative models…
A Genetic Algorithm for Navigating Synthesizable Molecular Spaces
Alston Lo, Connor W. Coley, Wojciech Matusik
Inspired by the effectiveness of genetic algorithms and the importance of synthesizability in molecular design, we present SynGA, a simple genetic algorithm that operates directly…
Stiefel Flow Matching for Moment-Constrained Structure Elucidation
Austin Cheng, Alston Lo, Kin Long Kelvin Lee +2
Molecular structure elucidation is a fundamental step in understanding chemical phenomena, with applications in identifying molecules in natural products, lab syntheses, forensic s…
Procedural Synthesis of Synthesizable Molecules
Michael Sun, Alston Lo, Minghao Guo +3
Designing synthetically accessible molecules and recommending analogs to unsynthesizable molecules are important problems for accelerating molecular discovery. We reconceptualize b…
Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance
Austin Cheng, Alston Lo, Santiago Miret +2
Structure determination is necessary to identify unknown organic molecules, such as those in natural products, forensic samples, the interstellar medium, and laboratory syntheses.…
Recent advances in the Self-Referencing Embedding Strings (SELFIES) library
Alston Lo, Robert Pollice, AkshatKumar Nigam +3
String-based molecular representations play a crucial role in cheminformatics applications, and with the growing success of deep learning in chemistry, have been readily adopted in…
If Influence Functions are the Answer, Then What is the Question?
Juhan Bae, Nathan Ng, Alston Lo +2
Influence functions efficiently estimate the effect of removing a single training data point on a model's learned parameters. While influence estimates align well with leave-one-ou…
SELFIES and the future of molecular string representations
Mario Krenn, Qianxiang Ai, Senja Barthel +28
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include…