Zobrazeno 1 - 10
of 5 704
pro vyhledávání: '"A. Maziarz"'
Autor:
Maziarz, Krzysztof, Liu, Guoqing, Misztela, Hubert, Kornev, Aleksei, Gaiński, Piotr, Hoefling, Holger, Fortunato, Mike, Gupta, Rishi, Segler, Marwin
Planning and conducting chemical syntheses remains a major bottleneck in the discovery of functional small molecules, and prevents fully leveraging generative AI for molecular inverse design. While early work has shown that ML-based retrosynthesis mo
Externí odkaz:
http://arxiv.org/abs/2412.05269
Autor:
Gaiński, Piotr, Koziarski, Michał, Maziarz, Krzysztof, Segler, Marwin, Tabor, Jacek, Śmieja, Marek
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 molecule can often be synthesized with multiple different reactions, it is
Externí odkaz:
http://arxiv.org/abs/2406.18739
Autor:
Maziarz, Krzysztof, Tripp, Austin, Liu, Guoqing, Stanley, Megan, Xie, Shufang, Gaiński, Piotr, Seidl, Philipp, Segler, Marwin
Automated Synthesis Planning has recently re-emerged as a research area at the intersection of chemistry and machine learning. Despite the appearance of steady progress, we argue that imperfect benchmarks and inconsistent comparisons mask systematic
Externí odkaz:
http://arxiv.org/abs/2310.19796
Autor:
Tripp, Austin, Maziarz, Krzysztof, Lewis, Sarah, Segler, Marwin, Hernández-Lobato, José Miguel
Retrosynthesis is the task of planning a series of chemical reactions to create a desired molecule from simpler, buyable molecules. While previous works have proposed algorithms to find optimal solutions for a range of metrics (e.g. shortest, lowest-
Externí odkaz:
http://arxiv.org/abs/2310.09270
Autor:
Anna Larsson, Ulrika Ericson, Daniel Jönsson, Mariam Miari, Paschalis Athanasiadis, Gabriel Baldanzi, Louise Brunkwall, Sophie Hellstrand, Björn Klinge, Olle Melander, Peter M. Nilsson, Tove Fall, Marlena Maziarz, Marju Orho-Melander
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-16 (2024)
Abstract Medication can affect the gut microbiota composition and function. The aim of this study was to investigate connections between use of common non-antibiotic medicines and the gut microbiota composition and function in a large Swedish cohort
Externí odkaz:
https://doaj.org/article/0e3e15c5c80a4e85b6e46a8dc63097ef
Autor:
Muenkler, Hagen, Misztela, Hubert, Pikusa, Michal, Segler, Marwin, Schneider, Nadine, Maziarz, Krzysztof
Many contemporary generative models of molecules are variational auto-encoders of molecular graphs. One term in their training loss pertains to reconstructing the input, yet reconstruction capabilities of state-of-the-art models have not yet been tho
Externí odkaz:
http://arxiv.org/abs/2305.03041
Gathering real-world data from the robot quickly becomes a bottleneck when constructing a robot learning system for grasping. In this work, we design a semi-supervised grasping system that, on top of a small sample of robot experience, takes advantag
Externí odkaz:
http://arxiv.org/abs/2303.04452
Autor:
Liu, Guoqing, Xue, Di, Xie, Shufang, Xia, Yingce, Tripp, Austin, Maziarz, Krzysztof, Segler, Marwin, Qin, Tao, Zhang, Zongzhang, Liu, Tie-Yan
Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design. Recently, the combination of ML-based single-step reaction predictor
Externí odkaz:
http://arxiv.org/abs/2301.13755
Autor:
Richard T. Maziarz, Rachel J. Cook
Publikováno v:
Hematology, Vol 29, Iss 1 (2024)
The ability to perform hematopoietic cell transplant across major histocompatibility complex barriers can dramatically increase the availability of donors and allow more patients across the world to pursue curative transplant procedures for underlyin
Externí odkaz:
https://doaj.org/article/d4e737183a0145b4862819f0362616cf
Autor:
Helen L Wu, Whitney C Weber, Courtney M Waytashek, Carla D Boyle, Jason S Reed, Katherine B Bateman, Hannah K Fisher, Yan Chen, Kimberly Armantrout, Tonya Swanson, Christine Shriver-Munsch, Mina Northrup, Miranda Fischer, Sreya Biswas, John Templon, Angela Panoskaltsis-Mortari, Benjamin J Burwitz, Amanda L Johnson, Lois Colgin, Anne D Lewis, Jeremy V Smedley, Michael K Axthelm, Rebecca Skalsky, Gabrielle Meyers, Richard T Maziarz, Erik Mittra, Melissa Berg, Jeffrey J Stanton, Jonah B Sacha
Publikováno v:
PLoS Pathogens, Vol 20, Iss 11, p e1012644 (2024)
Immunocompromised individuals are at risk for developing lymphocryptovirus-associated lymphoproliferative diseases, such as Epstein Barr virus (EBV)-associated B cell lymphomas and post-transplant lymphoproliferative disorder (PTLD). We previously re
Externí odkaz:
https://doaj.org/article/e9b7c4d3cacf41f4b7d8c3b2d116c58e