惯性聚合 高效追踪和阅读你感兴趣的博客、新闻、科技资讯
阅读原文 在惯性聚合中打开

推荐订阅源

D
DataBreaches.Net
N
Netflix TechBlog - Medium
F
Fortinet All Blogs
让小产品的独立变现更简单 - ezindie.com
让小产品的独立变现更简单 - ezindie.com
宝玉的分享
宝玉的分享
Y
Y Combinator Blog
博客园 - 聂微东
WordPress大学
WordPress大学
酷 壳 – CoolShell
酷 壳 – CoolShell
B
Blog RSS Feed
小众软件
小众软件
The GitHub Blog
The GitHub Blog
S
SegmentFault 最新的问题
Hugging Face - Blog
Hugging Face - Blog
Jina AI
Jina AI
Microsoft Azure Blog
Microsoft Azure Blog
V
V2EX
B
Blog
H
Help Net Security
D
Docker
钛媒体:引领未来商业与生活新知
钛媒体:引领未来商业与生活新知
罗磊的独立博客
月光博客
月光博客
博客园 - 司徒正美

stat.ML updates on arXiv.org

Adaptive multi-fidelity optimization with fast learning rates Enhancing AI and Dynamical Subseasonal Forecasts with Probabilistic Bias Correction Sample Complexity Bounds for Stochastic Shortest Path with a Generative Model The Harder Path: Last Iterate Convergence for Uncoupled Learning in Zero-Sum Games with Bandit Feedback Stylistic-STORM (ST-STORM) : Perceiving the Semantic Nature of Appearance Collective Kernel EFT for Pre-activation ResNets PRIM-cipal components analysis One-Shot Generative Flows: Existence and Obstructions Structural interpretability in SVMs with truncated orthogonal polynomial kernels Amortized Optimal Transport from Sliced Potentials MinShap: A Modified Shapley Value Approach for Feature Selection Unsupervised feature selection using Bayesian Tucker decomposition Multi-User mmWave Beam and Rate Adaptation via Combinatorial Satisficing Bandits Best of both worlds: Stochastic & adversarial best-arm identification Scalable Model-Based Clustering with Sequential Monte Carlo Expert-Guided Class-Conditional Goodness-of-Fit Scores for Interpretable Classification with Informative Missingness: An Application to Seismic Monitoring Lightweight Geometric Adaptation for Training Physics-Informed Neural Networks Gating Enables Curvature: A Geometric Expressivity Gap in Attention Zeroth-Order Optimization at the Edge of Stability Differentially Private Conformal Prediction CLion: Efficient Cautious Lion Optimizer with Enhanced Generalization Generative Augmented Inference Improving Machine Learning Performance with Synthetic Augmentation PAC-MCTS: Bias-Aware Pruning for Robust LLM-Guided Search and Planning Path-Sampled Integrated Gradients Heat and Matérn Kernels on Matchings Doubly Outlier-Robust Online Infinite Hidden Markov Model Momentum Further Constrains Sharpness at the Edge of Stochastic Stability Multistage Conditional Compositional Optimization BOAT: Navigating the Sea of In Silico Predictors for Antibody Design via Multi-Objective Bayesian Optimization
MLSolv-A: A Novel Machine Learning-Based Prediction of So...
Hyuntae Lim, YounJoon Jung · 2020-05-13 · via stat.ML updates on arXiv.org

Recent advances in machine learning and their applications have lead to the development of diverse structure-property relationship models for crucial chemical properties, and the solvation free energy is one of them. Here, we introduce a novel ML-based solvation model, which calculates the solvation energy from pairwise atomistic interactions. The novelty of the proposed model consists of a simple architecture: two encoding functions extract atomic feature vectors from the given chemical structure, while the inner product between two atomistic features calculates their interactions. The results on 6,493 experimental measurements achieve outstanding performance and transferability for enlarging training data due to its solvent-non-specific nature. Analysis of the interaction map shows there is a great potential that our model reproduces group contributions on the solvation energy, which makes us believe that the model not only provides the predicted target property but also gives us more detailed physicochemical insights.