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2,354 papers
Graph Circuit Learning is introduced, a supervised, amortized framework that trains a GNN across multiple model--task pairs and applies it to unseen cases and preliminary results suggest that graph machine learning offers a natural and potentially powerful perspective on circuit localization.
PandaDock’s empirical scoring function ranks 8th of 25 methods evaluated, ahead of every AutoDock Vina and Vinardo configuration tested, while the GNN scores below Vina, consistent with the within-target ceiling identified on SAIR.
The first comprehensive benchmarking framework specifically designed to accommodate inter-dataset heterogeneity is presented, finding that well-designed small datasets can match or even surpass the performance of larger benchmarks, suggesting that different metrics are applicable to different datasets/testing scenarios...
A novel committor learning framework grounded in the AlphaFold 3 paradigm is proposed that elucidates how ligand substituents regulate the ratio between distinct binding pathways, offering new perspectives for structure-based drug design.
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CoRe-GNN is proposed, which performs both propagations in parallel at each layer: a coarsened inter-cluster term capturing long-range structure, and a local intra-cluster term preserving per-node discriminability.
This work establishes a scalable and physics guided candidate prioritization framework for inverse discovery of TMs beyond brute force electronic structure calculations and topological studies.
The results indicate that frozen multi-view graph representations, explicit physicochemical statistics, and heterogeneous model fusion provide a robust and flexible framework for protein-ligand binding-affinity prediction.
It is argued that realizing deep learning’s full potential requires not only architectural innovation but also domain-aware representations that encode the statistical ensemble nature of polymers, evaluation protocols aligned with discovery scenarios, and physically grounded inductive biases.
An enhanced hybrid deep-learning method by combining graph neural networks (GNNs) and multi-layer perceptrons (MLPs) for effective strawberry disease detection in real environments of fields offers an accurate and explainable solution that has a computationally efficient commitment for real-time monitoring of disease i...
The review points out four persistent gaps: the lack of attention-augmented RNNs for malaria forecasting in Southern Africa, limited integration of health-facility infrastructure features with climate predictors, inadequate handling of missing data in African satellite-derived climate series, and the absence of operati...
SAGE (Scene-Adaptive Graph-Enhanced offloading), a task-offloading framework that combines a heterogeneous graph neural network (HeteroGNN) with a dueling double DQN meta-controller and a mixed-integer linear programming (MILP) solver, is proposed, demonstrating strong scene-adaptive decision-making capability.
Работа посвящена контролю качества данных в многоканальной телеметрии робототехнического манипулятора. Цель исследования – разработать и экспериментально оценить метод, который выявляет и локализует искаженный канал без обучения нейронной сети и без физического стенда. Метод объединяет показатели полноты, временной кор...
A cross-section of the MIT community convened discussions on topics ranging from data centers and super pollutants to agriculture and education.
Machine-learning networks can learn without detailed instructions from a designer. Those that do may offer insight into how the brain reorganizes itself during learning.
Assistant Professor Pat Pataranutaporn describes a new interface that lets everyday users glimpse inside an AI's neural network before their chatbot ever says a word.
Cryptographic code supports vital protections in modern computing systems. Learn how a new method helps verify code as developers write it while preserving speed and adaptability as it gets implemented and evolves. The post Verifying Rust cryptography in SymCrypt, from standards to code appeared first on Microsoft Research.
PhD student Rachel Sava, winner of the Envisioning the Future of Computing Prize, explores transformative improvements and dystopian risks of neural technology.
Climate & Sustainability
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