Zobrazeno 1 - 10
of 1 892
pro vyhledávání: '"Connor, W."'
Autor:
Fromer, Jenna, Wang, Runzhong, Manjrekar, Mrunali, Tripp, Austin, Hernández-Lobato, José Miguel, Coley, Connor W.
Batched Bayesian optimization (BO) can accelerate molecular design by efficiently identifying top-performing compounds from a large chemical library. Existing acquisition strategies for batch design in BO aim to balance exploration and exploitation.
Externí odkaz:
http://arxiv.org/abs/2410.06333
In recent years, many deep learning approaches have incorporated layers that solve optimization problems (e.g., linear, quadratic, and semidefinite programs). Integrating these optimization problems as differentiable layers requires computing the der
Externí odkaz:
http://arxiv.org/abs/2410.06324
We introduce SynFormer, a generative modeling framework designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional molecular generation approaches, we generate synthetic pathways for molecules to ensure that designs
Externí odkaz:
http://arxiv.org/abs/2410.03494
Autor:
Herron, Connor W., Schuller, Robert, Beiter, Benjamin C., Griffin, Robert J., Leonessa, Alexander, Englsberger, Johannes
In this work, the Divergent Component of Motion (DCM) method is expanded to include angular coordinates for the first time. This work introduces the idea of spatial DCM, which adds an angular objective to the existing linear DCM theory. To incorporat
Externí odkaz:
http://arxiv.org/abs/2409.12796
Autor:
Herron, Connor W., Fuge, Alexander J., Beiter, Benjamin C., Fuge, Zachary J., Tremaroli, Nicholas J., Welch, Stephen, Stelmack, Maxwell, Kogelis, Madeline, Hancock, Philip, Simoes, Ivan Fischman Ekman, Runyon, Christian, Pressgrove, Isaac, Leonessa, Alexander
In this work, the novel, open-source humanoid robot, PANDORA, is presented where a majority of the structural elements are manufactured using 3D-printed compliant materials. As opposed to contemporary approaches that incorporate the elastic element i
Externí odkaz:
http://arxiv.org/abs/2407.18558
Computer-aided synthesis planning (CASP) algorithms have demonstrated expert-level abilities in planning retrosynthetic routes to molecules of low to moderate complexity. However, current search methods assume the sufficiency of reaching arbitrary bu
Externí odkaz:
http://arxiv.org/abs/2407.06334
Discovering new drug molecules is a pivotal yet challenging process due to the near-infinitely large chemical space and notorious demands on time and resources. Numerous generative models have recently been introduced to accelerate the drug discovery
Externí odkaz:
http://arxiv.org/abs/2406.04628
Information extraction from chemistry literature is vital for constructing up-to-date reaction databases for data-driven chemistry. Complete extraction requires combining information across text, tables, and figures, whereas prior work has mainly inv
Externí odkaz:
http://arxiv.org/abs/2404.01462
Autor:
Joung, Joonyoung F., Fong, Mun Hong, Roh, Jihye, Tu, Zhengkai, Bradshaw, John, Coley, Connor W.
Mechanistic understanding of organic reactions can facilitate reaction development, impurity prediction, and in principle, reaction discovery. While several machine learning models have sought to address the task of predicting reaction products, thei
Externí odkaz:
http://arxiv.org/abs/2403.04580
Learning molecular representation is a critical step in molecular machine learning that significantly influences modeling success, particularly in data-scarce situations. The concept of broadly pre-training neural networks has advanced fields such as
Externí odkaz:
http://arxiv.org/abs/2402.16882