U-Lens improves verification efficiency and effort allocation, reduced perceived workload, and strengthened support across all three stages of uncertainty management, and reframes uncertainty support for generative AI from text-centered cues to a user-centered process of interpreting, evaluating, and acting on uncertai...
Yu Mei, Qingyue Zhuang, Jie Cai et al.· arXiv.org· 0 citations
The cross-domain benchmark and the evaluation framework for intelligent synthetic-user evidence is made available on request, so that teams can determine in advance when synthetic-user evidence is safe for decision support and when it is not.
Zihang Chen, Di Zhu, L. Zheng· arXiv.org· 2 citations
This position paper argues that current approaches to the development and deployment of AI agent systems do not support effective human oversight -- they contribute to its degradation, and recommends design-level affordances and organizational protocols that support overseers in exercising critical judgement and counte...
Margaret Mitchell, Avijit Ghosh, Samir Passi· 4 citations
This work proposes LumiCharge, a novel atomic charge prediction framework that incorporates high-order spherical harmonics convolutions and explicitly models multibody interactions, and demonstrates exceptional extrapolation capability and robustness across molecules of varying sizes, effectively overcoming the limitat...
Qun Su, Hui Zhang, Qiaolin Gou et al.· Journal of Physical Chemistr...· 2 citations
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PepBAN is introduced, a deep learning framework for modeling PepPI predictions that effectively learns the pattern of pairwise local interactions, enables the identification of key residues participating in the peptide-protein interactions, and offers an intuitive approach to interpret the underlying mechanisms of PepP...
Shuaiyan Li, Xiaorui Wang, Yuchen Zhu et al.· Journal of Chemical Informat...· 4 citations
This study proposes SynGFN, which models molecular design as a cascade of simulated chemical reactions, enabling the assembly of molecules from synthesizable building blocks, as a bridge linking molecular design and synthesis, accelerating exploration and producing diverse, synthesizable, high-performance molecules.
Results indicate that BF3 antagonists can synergize with the LBP antagonist to amplify conformational flexibility in H12 and induce anticorrelated dynamics of H12 with H3 and H4, suggesting a promising avenue for enhancing the efficacy and overcoming the resistance in castration-resistant prostate cancer treatment.
Xiaotian Kong, Yushan Zou, Peng Cao et al.· Journal of Chemical Informat...· 1 citation
This work introduces an advanced equivariant graph attention neural network specifically engineered to model long-range atomic electrostatic interactions with high precision, and improves the model's accuracy, generalization, and robustness in complex scenarios.
Qiaolin Gou, Qun Su, Ji-Ke Wang et al.· Journal of Chemical Informat...· 1 citation
PepPCBench enables a robust evaluation of PFNN-based methods and supports their continued development for peptide-protein structure prediction, and highlights the influence of peptide length, conformational flexibility, and training set similarity on prediction accuracy.
Si-Long Zhai, Huifeng Zhao, Ji-Ke Wang et al.· Journal of Chemical Informat...· 13 citations· ⚡1
The Q‐GEM comprises a GNN embedded with the molecular electronic and complete 3D geometrical structural information as well as several well‐designed multiscale SSL tasks, achieving superior absolute molecular conformation prediction and conformational discrimination.
Zhijiang Yang, Liangliang Wang, Tengxin Huang et al.· Advancement of science· 6 citations
This study established a unified model (NRIGN) based on the deep graphic architecture to discriminate agonists and antagonists targeting 26 successful or in-clinical-trial NR targets and achieves an excellent prediction accuracy and is robust enough to be applied in various real-world scenarios.
Kaimo Yang, Dejun Jiang, Qirui Deng et al.· Journal of Chemical Informat...· 2 citations
This study presents ECloudGen, which uses latent diffusion to generate electron clouds from protein pockets and decodes them into molecules, and adopts two-stage training, which expands the chemical space accessible to generative drug design.
Students in MIT’s Concourse program delve deeply into the human condition, debate challenging questions, and learn to develop judgment about issues that can’t be quantified.
Jennifer Neville did not want to go into computer science—but that’s exactly where she landed. Neville discusses the starts and stops that led to her professional sweet spot and her work identifying “surprising failures” making it hard for AI to handle complexity. The post What AI gets wrong and what failure teaches us appeared first on Microsoft Research.
MIT News · Artificial Intelligence· news.mit.eduSep 30, 2026
Able to defeat top-ranked human players and more efficient than other models, the new system could help decision-makers in military maneuvers or business negotiations.
Computer scientist, entrepreneur, and philanthropist will collaborate with the MIT Schwarzman College of Computing to advance AI and scientific discovery.
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