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Showing 76–100 of 122 papers

TitleStatusHype
Neural Energy Minimization for Molecular Conformation Optimization—0
NMR Spectroscopy Can Help Accelerate Antiviral Drug Discovery Programs—0
Non-autoregressive electron flow generation for reaction prediction—0
Open-Source Molecular Processing Pipeline for Generating Molecules—0
Physics-Guided Machine Learning for Scientific Discovery: An Application in Simulating Lake Temperature Profiles—0
Physics Guided RNNs for Modeling Dynamical Systems: A Case Study in Simulating Lake Temperature Profiles—0
Pixel Chem: A Representation for Predicting Material Properties with Neural Network—0
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks—0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry—0
Predicting Molecular Conformation via Dynamic Graph Score Matching—0
Pre-trained Molecular Language Models with Random Functional Group Masking—0
REBIND: Enhancing ground-state molecular conformation via force-based graph rewiring—0
PaccMann^RL: Designing anticancer drugs from transcriptomic data via reinforcement learning—0
Riemannian Denoising Score Matching for Molecular Structure Optimization with Accurate Energy—0
StringNET: Neural Network based Variational Method for Transition Pathways—0
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4—0
The loss of the property of locality of the kernel in high-dimensional Gaussian process regression on the example of the fitting of molecular potential energy surfaces—0
Towards Robust Deep Neural Networks—0
Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science Gateway—0
Trading Coverage for Precision: Conformal Prediction with Limited False Discoveries—0
Transfer Learning for Scientific Data Chain Extraction in Small Chemical Corpus with BERT-CRF Model—0
Value-Added Chemical Discovery Using Reinforcement Learning—0
Molecular Conformation Generation via Shifting Scores—0
Mitigating Exposure Bias in Score-Based Generation of Molecular ConformationsCode0
Integrating convolutional layers and biformer network with forward-forward and backpropagation trainingCode0
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