5 citations · 6 across the 2 of their papers we have counts for
11 papers
Crystal-GFN: sampling crystals with desirable properties and constraints
Mila AI4Science, :, Alex Hernandez-Garcia +11
The discovery of novel solid-state materials, such as electrocatalysts, super-ionic conductors, or photovoltaic materials, plays a critical role in addressing various global challe…
SynCoGen: Synthesizable 3D Molecule Generation via Joint Reaction and Coordinate Modeling
Andrei Rekesh, Miruna Cretu, Dmytro Shevchuk +6
Synthesizability remains a critical bottleneck in generative molecular design. While recent advances have addressed synthesizability in 2D graphs, extending these constraints to 3D…
Scalable and Cost-Efficient de Novo Template-Based Molecular Generation
Piotr GaiÅski, Oussama Boussif, Andrei Rekesh +5
Template-based molecular generation offers a promising avenue for drug design by ensuring generated compounds are synthetically accessible through predefined reaction templates and…
Discontinuous Epitope Fragments as Sufficient Target Templates for Efficient Binder Design
Zhenfeng Deng, Ruijie Hou, Ningrui Xie +2
Recent advances in structure-based protein design have accelerated de novo binder generation, yet interfaces on large domains or spanning multiple domains remain challenging due to…
Measuring Scientific Capabilities of Language Models with a Systems Biology Dry Lab
Haonan Duan, Stephen Zhewen Lu, Caitlin Fiona Harrigan +5
Designing experiments and result interpretations are core scientific competencies, particularly in biology, where researchers perturb complex systems to uncover the underlying syst…
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets
Piotr GaiÅski, MichaÅ Koziarski, Krzysztof Maziarz +3
Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery. Although a target mole…