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ChemAmp: Amplified Chemistry Tools via Composable Agents

arXiv:2505.21569v3 Announce Type: replace Abstract: Although LLM-based agents are proven to master tool orchestration in scientific fields, particularly chemistry, their single-task performance remains limited by underlying tool constraints. To this end, we propose tool amplification, a novel paradigm that enhances…

Optimizing Stochastic Gradient Push under Broadcast Communications

arXiv:2604.15549v1 Announce Type: new Abstract: We consider the problem of minimizing the convergence time for decentralized federated learning (DFL) in wireless networks under broadcast communications, with focus on mixing matrix design. The mixing matrix is a critical hyperparameter for DFL…

Teaching Language Models Mechanistic Explainability Through MechSMILES

arXiv:2512.05722v2 Announce Type: replace Abstract: Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without this mechanistic reasoning. We introduce a computational framework that teaches language models to…

Natural gradient descent with momentum

arXiv:2604.15554v1 Announce Type: new Abstract: We consider the problem of approximating a function by an element of a nonlinear manifold which admits a differentiable parametrization, typical examples being neural networks with differentiable activation functions or tensor networks. Natural gradient descent…

Power to the Clients: Federated Learning in a Dictatorship Setting

arXiv:2510.22149v3 Announce Type: replace Abstract: Federated learning (FL) has emerged as a promising paradigm for decentralized model training, enabling multiple clients to collaboratively learn a shared model without exchanging their local data. However, the decentralized nature of FL also introduces…

Learning Affine-Equivariant Proximal Operators

arXiv:2604.15556v1 Announce Type: new Abstract: Proximal operators are fundamental across many applications in signal processing and machine learning, including solving ill-posed inverse problems. Recent work has introduced Learned Proximal Networks (LPNs), providing parametric functions that compute exact proximals for data-driven…