| Strategies for Pre-training Graph Neural Networks | 2 | 0.35 | 2020 |
| Dynamical model of the CLC-2 ion channel reveals conformational changes associated with selectivity-filter gating. | 0 | 0.34 | 2020 |
| Pre-training Graph Neural Networks. | 1 | 0.35 | 2019 |
| Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization. | 0 | 0.34 | 2019 |
| SentRNA: Improving computational RNA design by incorporating a prior of human design strategies. | 1 | 0.35 | 2018 |
| Note: Variational Encoding Of Protein Dynamics Benefits From Maximizing Latent Autocorrelation | 0 | 0.34 | 2018 |
| Deep Learning Phase Segregation. | 0 | 0.34 | 2018 |
| Solving the RNA design problem with reinforcement learning. | 2 | 0.38 | 2018 |
| Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation. | 16 | 0.53 | 2018 |
| Weakly-Supervised Deep Learning of Heat Transport via Physics Informed Loss. | 0 | 0.34 | 2018 |
| Using Deep Learning for Segmentation and Counting within Microscopy Data. | 0 | 0.34 | 2018 |
| Spatial Graph Convolutions for Drug Discovery. | 0 | 0.34 | 2018 |
| Decision functions from supervised machine learning algorithms as collective variables for accelerating molecular simulations. | 0 | 0.34 | 2018 |
| Improved Training with Curriculum GANs. | 2 | 0.39 | 2018 |
| OpenMM 7: Rapid development of high performance algorithms for molecular dynamics. | 17 | 1.09 | 2017 |
| Atomic Convolutional Networks for Predicting Protein-Ligand Binding Affinity. | 14 | 0.69 | 2017 |
| Retrosynthetic reaction prediction using neural sequence-to-sequence models. | 12 | 0.75 | 2017 |
| Deep Learning the Physics of Transport Phenomena. | 5 | 0.47 | 2017 |
| MoleculeNet: A Benchmark for Molecular Machine Learning. | 57 | 1.90 | 2017 |
| MDEntropy: Information-Theoretic Analyses for Molecular Dynamics. | 0 | 0.34 | 2017 |
| MSMExplorer: Data Visualizations for Biomolecular Dynamics. | 0 | 0.34 | 2017 |
| Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units. | 0 | 0.34 | 2017 |
| ROCS-derived features for virtual screening. | 2 | 0.36 | 2016 |
| Learning Protein Dynamics with Metastable Switching Systems. | 0 | 0.34 | 2016 |
| Osprey: Hyperparameter Optimization for Machine Learning. | 1 | 0.35 | 2016 |
| Low Data Drug Discovery with One-shot Learning. | 17 | 0.81 | 2016 |
| Molecular Graph Convolutions: Moving Beyond Fingerprints. | 46 | 1.94 | 2016 |
| Understanding Protein Dynamics with L1-Regularized Reversible Hidden Markov Models. | 1 | 0.36 | 2014 |
| SCISSORS: Practical Considerations. | 0 | 0.34 | 2014 |
| A Layer 2 Wired-Wireless Interworking Model to Achieve Throughput Improvement | 0 | 0.34 | 2014 |
| MSMExplorer: visualizing Markov state models for biomolecule folding simulations. | 0 | 0.34 | 2013 |
| K-Means for Parallel Architectures Using All-Prefix-Sum Sorting and Updating Steps | 13 | 0.66 | 2013 |
| Building Markov state models with solvent dynamics. | 7 | 0.37 | 2013 |
| Simbios: an NIH national center for physics-based simulation of biological structures. | 4 | 0.44 | 2012 |
| Error Bounds on the SCISSORS Approximation Method. | 1 | 0.37 | 2011 |
| Copernicus: a new paradigm for parallel adaptive molecular dynamics | 11 | 0.83 | 2011 |
| CAMPAIGN: an open-source library of GPU-accelerated data clustering algorithms. | 10 | 0.69 | 2011 |
| Anatomy of High-Performance 2D Similarity Calculations. | 3 | 0.45 | 2011 |
| OpenMM: A Hardware-Independent Framework for Molecular Simulations | 16 | 0.99 | 2010 |
| SCISSORS: A Linear-Algebraical Technique to Rapidly Approximate Chemical Similarities. | 1 | 0.40 | 2010 |
| Efficient nonbonded interactions for molecular dynamics on a graphics processing unit. | 23 | 2.31 | 2010 |
| Non-Bulk-Like Solvent Behavior In The Ribosome Exit Tunnel | 0 | 0.34 | 2010 |
| Hard Data on Soft Errors: A Large-Scale Assessment of Real-World Error Rates in GPGPU | 44 | 2.16 | 2010 |
| Multiscale Dynamics of Macromolecules Using Normal Mode Langevin. | 1 | 0.37 | 2010 |
| SIML: A Fast SIMD Algorithm for Calculating LINGO Chemical Similarities on GPUs and CPUs. | 11 | 0.64 | 2010 |
| PAPER - Accelerating parallel evaluations of ROCS. | 11 | 0.71 | 2010 |
| Cross-Graining: Efficient Multi-Scale Simulation via Markov State Models | 1 | 0.37 | 2010 |
| Atomic-Resolution Simulations Predict A Transition State For Vesicle Fusion Defined By Contact Of A Few Lipid Tails | 3 | 0.84 | 2010 |
| Constructing multi-resolution Markov State Models (MSMs) to elucidate RNA hairpin folding mechanisms. | 6 | 0.85 | 2010 |
| Accelerating molecular dynamic simulation on the cell processor and Playstation 3. | 9 | 1.42 | 2009 |
