arXiv:2504. 02839v2 Announce Type: replace-cross Abstract: Proteins move and deform to ensure their biological functions.
arXiv:2605. 01625v3 Announce Type: replace Abstract: Proteins are inherently multiscale physical systems whose functional properties emerge from coordinated structural organization across multiple spatial resolutions, ranging from atomic interactions to global fold topology.
arXiv:2606. 14737v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulations generate trajectories in a high-dimensional configuration space whose analysis critically depends on molecular descriptors, typically handcrafted observables or learned kinetic embeddings.
arXiv:2607. 19083v1 Announce Type: new Abstract: Equivariant graph neural networks provide a powerful modeling language for three-dimensional scientific data, but their reuse is often limited by implementations tied to specific tasks, outputs, and training regimes.
arXiv:2302. 12177v4 Announce Type: replace-cross Abstract: Predicting the binding sites of target proteins plays a fundamental role in drug discovery.
arXiv:2606. 11382v1 Announce Type: new Abstract: Deep learning models facilitate the discovery of molecules with tailored properties among billions of candidate compounds.
arXiv:2607. 27431v1 Announce Type: new Abstract: Generative modeling of protein backbones promises the de novo design of proteins with prescribed structural and functional properties.
arXiv:2607. 21561v1 Announce Type: new Abstract: Molecular property prediction from structure often uses a single representative conformation, even though many molecules exist as conformational ensembles in solution.
arXiv:2606. 03232v1 Announce Type: cross Abstract: Graph Neural Networks (GNNs) have revolutionized Neural Force Fields for atomistic simulations, achieving near-quantum accuracy at reduced cost, yet adapting these models to new chemical systems requires expensive retraining of foundation models.
arXiv:2608. 03927v1 Announce Type: new Abstract: Engineered Skeletal Muscle Tissues (ESMs) have become a key structure for biomedical disease modeling and pharmacological screening, yet their functional characterization often relies on simplistic metrics like peak force, discarding critical kinetic information.
arXiv:2607. 15309v1 Announce Type: cross Abstract: Proteins function through coordinated motion across multiple spatial and temporal scales, underpinning processes such as ligand binding, allostery, and catalysis.
arXiv:2509. 22468v2 Announce Type: replace-cross Abstract: High-quality molecular representations are essential for property prediction and molecular design, yet large labeled datasets remain scarce.
arXiv:2607. 29158v1 Announce Type: cross Abstract: We introduce implicit machine learning force fields (I-MLFFs), which replace explicit stacks of neural network layers with self-consistent fixed-point equations.