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… Based on this, we introduce EDMolGPT, a decoder-only autoregressive framework that generates molecules from low-resolution ED point clouds. By grounding generation in physically meaningful density signals, EDMolGPT mitigates structural bias and produces molecules with 3D conformations . …
… Generated by Qwen/Qwen2.5-Coder-32B-Instruct A long standing challenge in computational chemistry and biophysics is efficiently sampling the Boltzmann distribution of molecules. …
… These capabilities demonstrate that tri-modal alignment via Haiku enables integrative analysis of spatial biology, bridging molecular measurements with clinical context for biological exploration. …
… We evaluate S GRPO on de novo small-molecule design , pocket-based small-molecule design , and de novo protein design , instantiating it with both GRPO and Coupled- GRPO across autoregressive and discrete diffusion generators . …
… AI-generated summary We present Metal-Sci, a 10-task benchmark of scientific Apple Silicon Metal compute kernels spanning six optimization regimes stencils, all-pairs in n-body problems, multi-field Boltzmann, neighbor-list molecular dynamics, multi-kernel PDE, FFT . …
… The following papers were recommended by the Semantic Scholar API Generative Circuit Design for Quantum-Selected Configuration Interaction 2026 Benchmarking quantum trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo 2026 High Performance Quantum Emulation for Chemistry Applicatio… …