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Found 8 papers, 7 papers with code
$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials
Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science.
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction
A rational design of new therapeutic drugs aims to find a molecular structure with desired biological functionality, e. g., an ability to activate or suppress a specific protein via binding to it.
Gradual Optimization Learning for Conformational Energy Minimization
Our results demonstrate that the neural network trained with GOLF performs on par with the oracle on a benchmark of diverse drug-like molecules using $50$x less additional data.
MineralImage5k: A benchmark for zero-shot raw mineral visual recognition and description
On the contrary, in a raw sample, the target mineral can appear in the form of thinly represented inclusions.
Automating Control of Overestimation Bias for Reinforcement Learning
Overestimation bias control techniques are used by the majority of high-performing off-policy reinforcement learning algorithms.
Drug and Disease Interpretation Learning with Biomedical Entity Representation Transformer
We investigate the effectiveness of transferring concept normalization from the general biomedical domain to the clinical trials domain in a zero-shot setting with an absence of labeled data.
Fair Evaluation in Concept Normalization: a Large-scale Comparative Analysis for BERT-based Models
Linking of biomedical entity mentions to various terminologies of chemicals, diseases, genes, adverse drug reactions is a challenging task, often requiring non-syntactic interpretation.
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Generative models are becoming a tool of choice for exploring the molecular space.
