Papers

• Enerzyme: A Framework for Efficient Training of Reactive Neural Network Potentials for Enzyme Catalysis with Application to Methyltransferases (2026)
  Weiliang Luo et al.
  3.45
• Frugal Bayesian Optimization: Scalable Surrogates for Data- and Resource-Limited Discovery (2026)
  Panagiotis Krokidas et al.
  1.94
• Generative Pseudo-Force Fields for Molecular Generation (2026)
  Stefaan Simon Pierre Hessmann et al.
  1.83
• Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Models (2026)
  Yu Xie et al.
  1.67
• VEDA: 3D Molecular Generation via Variance-Exploding Diffusion with Annealing (2025)
  Peining Zhang et al.
  1.50
• Enhancing Diffusion-Based Sampling with Molecular Collective Variables (2025)
  Juno Nam et al.
  1.44
• DiffNMR: Diffusion Models for Nuclear Magnetic Resonance Spectra Elucidation (2025)
  Qingsong Yang et al.
  1.28
• Efficient Molecular Conformer Generation with SO(3)-Averaged Flow Matching and Reflow (2025)
  Zhonglin Cao et al.
  1.28
• Flow matching for reaction pathway generation (2025)
  Ping Tuo et al.
  1.28
• Consistent Sampling and Simulation: Molecular Dynamics with Energy-Based Diffusion Models (2025)
  Michael Plainer et al.
  1.22
• A 3D pocket-aware and evolutionary conserved interaction guided diffusion model for molecular optimization (2025)
  Anjie Qiao et al.
  1.17
• Scalable Autoregressive 3D Molecule Generation (2025)
  Austin H. Cheng et al.
  1.17
• D3MES: Diffusion Transformer with multihead equivariant self-attention for 3D molecule generation (2025)
  Zhejun Zhang et al.
  0.94
• Autoregressive fragment-based diffusion for pocket-aware ligand design (2024)
  Mahdi Ghorbani et al.
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• Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations (2024)
  Henrik Schopmans et al.
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• Distributional Priors Guided Diffusion for Generating 3D Molecules in Low Data Regimes (2024)
  Haokai Hong et al.
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• AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion (2024)
  Adeesh Kolluru et al.
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• Diffusion Models in $\textit{De Novo}$ Drug Design (2024)
  Amira Alakhdar et al.
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• General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design (2024)
  Yue Jian et al.
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• Flow Perturbation to Accelerate Unbiased Sampling of Boltzmann distribution (2024)
  Xin Peng and Ang Gao
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• Training-Free Guidance for Discrete Diffusion Models for Molecular Generation (2024)
  Thomas J. Kerby et al.
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• Text-guided Diffusion Model for 3D Molecule Generation (2024)
  Yanchen Luo et al.
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• Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation (2024)
  Jiwoong Park et al.
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• Discovery of 2D Materials via Symmetry-Constrained Diffusion Model (2024)
  Shihang Xu et al.
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