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pro vyhledávání: '"Guo, Jeff"'
Computer-aided synthesis planning (CASP) has made significant strides in generating retrosynthetic pathways for simple molecules in a non-constrained fashion. Recent work introduces a specialised bidirectional search algorithm with forward and retro
Externí odkaz:
http://arxiv.org/abs/2412.03424
Autor:
Guo, Jeff, Schwaller, Philippe
Constrained synthesizability is an unaddressed challenge in generative molecular design. In particular, designing molecules satisfying multi-parameter optimization objectives, while simultaneously being synthesizable and enforcing the presence of spe
Externí odkaz:
http://arxiv.org/abs/2410.11527
Autor:
Guo, Jeff, Schwaller, Philippe
Synthesizability in generative molecular design remains a pressing challenge. Existing methods to assess synthesizability span heuristics-based methods, retrosynthesis models, and synthesizability-constrained molecular generation. The latter has beco
Externí odkaz:
http://arxiv.org/abs/2407.12186
Autor:
Guo, Jeff, Schwaller, Philippe
Generative molecular design for drug discovery has very recently achieved a wave of experimental validation, with language-based backbones being the most common architectures employed. The most important factor for downstream success is whether an in
Externí odkaz:
http://arxiv.org/abs/2405.17066
Autor:
Guo, Jeff, Schwaller, Philippe
Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present opportunities to e
Externí odkaz:
http://arxiv.org/abs/2309.13957
Autor:
Guo, Jeff, Schwaller, Philippe
Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal oracle evaluations (computational prediction or wet-lab experiment). This problem
Externí odkaz:
http://arxiv.org/abs/2305.16160
Autor:
Melnyk, Olha a, 1, Guo, Jeff Kaihao a, 1, Li, Zipeng Alex b, c, Jo, Jeong Hun b, Hughes, Jing W. b, ⁎, Linnemann, Amelia K. a, d, ⁎⁎
Publikováno v:
In Metabolism February 2025 163
Autor:
Almadfaa, Rawan O., Wigle, Patricia R., Lin, Alex C., Hardee, Angelica, Guo, Jeff J., Hincapie, Ana L.
Publikováno v:
In Urology November 2024 193:54-61
Autor:
Alsuhibani, Abdulrahman A., Al-Kadi, Azzam, Wigle, Patricia R., Guo, Jeff Jianfei, Lin, Alex C., Rao, Marepalli B., Hincapie, Ana L.
Publikováno v:
In Surgery September 2024 176(3):597-604
Publikováno v:
In Exploratory Research in Clinical and Social Pharmacy December 2023 12