Copertina

Differentiable Rotamer Sampling with Molecular Force Fields

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Sha, Congzhou M., Wang, Jian, Dokholyan, Nikolay V.
Natura:	Preprint
Pubblicazione:	2023
Soggetti:	Computational Physics Artificial Intelligence Biological Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

A putative, computationally stable structure of homotrimeric BP180/collagen XVII
di: Sha, Congzhou M
Pubblicazione: (2026)

Scalable Machine Learning Force Fields for Macromolecular Systems Through Long-Range Aware Message Passing
di: Wang, Chu, et al.
Pubblicazione: (2026)

A Scalable and Quantum-Accurate Foundation Model for Biomolecular Force Field via Linearly Tensorized Quadrangle Attention
di: Su, Qun, et al.
Pubblicazione: (2025)

A Curated Rotamer Library for Common Post-Translational Modifications of Proteins
di: Zhang, Oufan, et al.
Pubblicazione: (2024)

Cellular Development Follows the Path of Minimum Action
di: Zandie, Rohola, et al.
Pubblicazione: (2025)

UBio-MolFM: A Universal Molecular Foundation Model for Bio-Systems
di: Huang, Lin, et al.
Pubblicazione: (2026)

Optimal alignment of Lorentz orientation and generalization to matrix Lie groups
di: Sha, Congzhou M
Pubblicazione: (2025)

Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Models
di: Xie, Yu, et al.
Pubblicazione: (2026)

Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling
di: Du, Yuanqi, et al.
Pubblicazione: (2024)

EPR-Net: Constructing non-equilibrium potential landscape via a variational force projection formulation
di: Zhao, Yue, et al.
Pubblicazione: (2023)

A PNP ion channel deep learning solver with local neural network and finite element input data
di: Lee, Hwi, et al.
Pubblicazione: (2024)

On the design space between molecular mechanics and machine learning force fields
di: Wang, Yuanqing, et al.
Pubblicazione: (2024)

Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields
di: Cavender, Chapin E., et al.
Pubblicazione: (2023)

Error Bound Analysis of Physics-Informed Neural Networks-Driven T2 Quantification in Cardiac Magnetic Resonance Imaging
di: Zhang, Mengxue, et al.
Pubblicazione: (2025)

tParton: Implementation of next-to-leading order evolution of transversity parton distribution functions
di: Sha, Congzhou M, et al.
Pubblicazione: (2024)

Role of Delay in Brain Dynamics
di: Meir, Yuval, et al.
Pubblicazione: (2024)

AI-driven Large-scale Electron Microscopy enables Whole-tissue Subcellular Digitization
di: Xiao, Li, et al.
Pubblicazione: (2025)

An Efficient Integrator Scheme for Sampling the (Quantum) Isobaric-Isothermal Ensemble in (Path Integral) Molecular Dynamics Simulations
di: Liang, Weihao, et al.
Pubblicazione: (2025)

Quantum-like cognition and decision making in the light of quantum measurement theory
di: Fuyama, Miho, et al.
Pubblicazione: (2025)

Physical Computing: A Category Theoretic Perspective on Physical Computation and System Compositionality
di: Dehghani, Nima, et al.
Pubblicazione: (2022)

Learning to reset in target search problems
di: Muñoz-Gil, Gorka, et al.
Pubblicazione: (2025)

General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design
di: Jian, Yue, et al.
Pubblicazione: (2024)

Magneto-radiative modelling and artificial neural network optimization of biofluid flow in a stenosed arterial domain
di: Shivakumar, S P, et al.
Pubblicazione: (2025)

Nonadiabatic Field: A Conceptually Novel Approach for Nonadiabatic Quantum Molecular Dynamics
di: Wu, Baihua, et al.
Pubblicazione: (2025)

Topological texture analysis of microscopy images of dynamic casein gelation and its relation to rheological properties
di: Tabatabaei, Zahra, et al.
Pubblicazione: (2026)

Generalized Flow Matching for Transition Dynamics Modeling
di: Wang, Haibo, et al.
Pubblicazione: (2024)

On the continuity of flows
di: Sha, Congzhou M
Pubblicazione: (2025)

Mitigating collusion in Gold Humanism Honor Society nominations
di: Sha, Congzhou M
Pubblicazione: (2025)

RAPID-Net: Accurate Pocket Identification for Binding-Site-Agnostic Docking
di: Balytskyi, Yaroslav, et al.
Pubblicazione: (2025)

The Missing Reward: Active Inference in the Era of Experience
di: Wen, Bo
Pubblicazione: (2025)

Charting a finite element, mechanical atlas of dermatologic wound closure
di: Sha, Congzhou M
Pubblicazione: (2024)

Preference optimization of protein language models as a multi-objective binder design paradigm
di: Mistani, Pouria, et al.
Pubblicazione: (2024)

Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
di: Liao, Yi-Lun, et al.
Pubblicazione: (2024)

AI User Assistant
di: Sen, Subhayu, et al.
Pubblicazione: (2025)

Characterizing Learning in Spiking Neural Networks with Astrocyte-Like Units
di: Yang, Christopher S., et al.
Pubblicazione: (2025)

Murine AI excels at cats and cheese: Structural differences between human and mouse neurons and their implementation in generative AIs
di: Saiga, Rino, et al.
Pubblicazione: (2024)

Lessons from Neuroscience for AI: How integrating Actions, Compositional Structure and Episodic Memory could enable Safe, Interpretable and Human-Like AI
di: Rao, Rajesh P. N., et al.
Pubblicazione: (2025)

Completion of partial structures using Patterson maps with the CrysFormer machine learning model
di: Pan, Tom, et al.
Pubblicazione: (2025)

Scaling Laws and Symmetry, Evidence from Neural Force Fields
di: Ngo, Khang, et al.
Pubblicazione: (2025)

Improving Molecular Force Fields with Minimal Temporal Information
di: Mollahosseini, Ali, et al.
Pubblicazione: (2026)