Prabha Jha used her experience with MIT Open Learning’s program for senior executives to develop AI solutions for her employer, Verizon, and to write a book.
Assistant Professor Benjamin Lindquist studies how engineers deliberately injected randomness into early AI, giving rise to deep-learning models that sometimes hallucinate.
A comprehensive overview of how enhanced sampling methods are reshaping the field, with a particular focus on the data-driven construction of collective variables, is provided.
Kai Zhu, Enrico Trizio, Jintu Zhang et al.· Chemical Reviews· 58 citations
Token-Mol is presented, a token-only 3D drug design model that encodes both 2D and 3D structural information, along with molecular properties, into discrete tokens, which introduces a Gaussian cross-entropy loss function tailored for regression tasks, enabling superior performance across multiple downstream application...
Ji-Ke Wang, Rui Qin, Mingyang Wang et al.· Nature Communications· 30 citations· ⚡1
RSGPT, a generative model pre-trained on ten billion data points, achieving state-of-the-art performance for synthesis planning, and introduces reinforcement learning to capture the relationships among products, reactants, and templates more accurately.
Yafeng Deng, Xinda Zhao, Hanyu Sun et al.· Nature Communications· 18 citations· ⚡2
This Account describes a computational and AI-driven ecosystem for structure-based covalent drug discovery and dives into a suite of cutting-edge, AI-driven computational methods, exploring the potential of deep learning in tasks such as molecular docking, covalent binding site prediction, and lead optimization.
Shi Li, Hongyan Du, Xujun Zhang et al.· Accounts of Chemical Researc...· 4 citations
We use cookies to run the site and, with your consent, for analytics and to show ads.
See our Cookie Policy.