Beyond Alchemy: A Faster Route to Binding Affinity
![The study evaluated multiple methods for predicting host-guest binding free energies on a benchmark dataset, quantifying performance through metrics like root mean squared error [latex]RMSE[/latex], Pearson correlation coefficient [latex]rr[/latex], and Spearman rank correlation ρ, all with 95% confidence intervals to assess prediction reliability.](https://arxiv.org/html/2603.12253v1/x2.png)
A new computational method promises to accelerate virtual screening by directly calculating binding free energies from molecular dynamics simulations.
Science
Smarter Robots, Smaller Models: Boosting Navigation with Competitive Learning
New research demonstrates a method for improving the efficiency and social awareness of robots navigating complex environments using advanced vision-language understanding.
Beyond Text: A New Benchmark for Scientific Reasoning
Researchers have introduced a novel framework and dataset to improve how AI systems answer complex questions based on scientific documents containing both text and figures.
Untethered Agility: Meet MiNI-Q, the Backflipping Quadruped
Researchers have unveiled MiNI-Q, a miniature, wire-free robot capable of complex locomotion thanks to its uniquely designed, fully articulated legs.
Orchestrating Intelligence: When Language Models Work as Teams
A new perspective frames the challenge of coordinating large language models as a problem of distributed systems, revealing critical tradeoffs in scalability and performance.
Beyond Pushdown: Exploring the Power of Recursive Automata
A new analysis of Visibly Recursive Automata reveals their equivalence to Visibly Pushdown Automata and establishes crucial decidability results for complex language operations.
Can AI Lab Assistants Be Trusted?
A new benchmark reveals significant gaps in the safety reasoning of large language models tasked with operating in complex scientific environments.
Navigating Complex Networks with Maximum-Entropy Random Walks
![Directed hypergraphs facilitate the broadcasting of messages across complex networks, where activation flows from pivotal nodes to interconnected receiver sets-a mechanism illustrated by the propagation along edges such as [latex]v_1 \rightarrow \{v_2, v_3\} [/latex]-enabling communication pathways beyond traditional pairwise connections.](https://arxiv.org/html/2603.12098v1/broadcast_hypergraph.png)
A new framework leverages maximum-entropy principles to model and analyze dynamics on hypergraphs, offering insights into complex relationships beyond traditional network structures.
What Video AI ‘Sees’: Decoding Action and Outcome
New research reveals how video AI models internally represent the nuances of actions, distinguishing between successful and unsuccessful attempts even when the final classification remains the same.
Beyond Devices: Self-Learning IMU Recognition for Universal Gesture Control
A new self-supervised learning framework unlocks accurate and adaptable motion recognition across a wide range of devices and users, minimizing the need for labeled data.