An optimal solution for the HFS instance. by Xiang Tian (4369285)

“…Finally, based on a large number of instances and real cases, IPMMPO-CP is compared with 9 representative algorithms and 2 latest CP models. …”

Summary of classification algorithms. by Stephen R. Piccolo (8367780)

Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start by Yifan Wang (380120)

“…By generating a promising initial population and constructing a tailored fragment library, our method enables a targeted initialization of the genetic algorithm, referred to as warm-start. …”

Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start by Yifan Wang (380120)

“…By generating a promising initial population and constructing a tailored fragment library, our method enables a targeted initialization of the genetic algorithm, referred to as warm-start. …”

PROFIS: Design of Target-Focused Libraries by Probing Continuous Fingerprint Space with Recurrent Neural Networks by Hubert Rybka (21190469)

“…The search for latent representations that are expected to yield active structures upon decoding to SMILES is conducted with a Bayesian optimization algorithm. We present the rationale for using SMILES as the output notation of the recurrent neural network and compare its performance with models trained to decode DeepSMILES and SELFIES strings. …”

PROFIS: Design of Target-Focused Libraries by Probing Continuous Fingerprint Space with Recurrent Neural Networks by Hubert Rybka (21190469)

“…The search for latent representations that are expected to yield active structures upon decoding to SMILES is conducted with a Bayesian optimization algorithm. We present the rationale for using SMILES as the output notation of the recurrent neural network and compare its performance with models trained to decode DeepSMILES and SELFIES strings. …”

PROFIS: Design of Target-Focused Libraries by Probing Continuous Fingerprint Space with Recurrent Neural Networks by Hubert Rybka (21190469)

“…The search for latent representations that are expected to yield active structures upon decoding to SMILES is conducted with a Bayesian optimization algorithm. We present the rationale for using SMILES as the output notation of the recurrent neural network and compare its performance with models trained to decode DeepSMILES and SELFIES strings. …”

PROFIS: Design of Target-Focused Libraries by Probing Continuous Fingerprint Space with Recurrent Neural Networks by Hubert Rybka (21190469)

“…The search for latent representations that are expected to yield active structures upon decoding to SMILES is conducted with a Bayesian optimization algorithm. We present the rationale for using SMILES as the output notation of the recurrent neural network and compare its performance with models trained to decode DeepSMILES and SELFIES strings. …”

PROFIS: Design of Target-Focused Libraries by Probing Continuous Fingerprint Space with Recurrent Neural Networks by Hubert Rybka (21190469)

“…The search for latent representations that are expected to yield active structures upon decoding to SMILES is conducted with a Bayesian optimization algorithm. We present the rationale for using SMILES as the output notation of the recurrent neural network and compare its performance with models trained to decode DeepSMILES and SELFIES strings. …”

RosettaAMRLD: A Reaction-Driven Approach for Structure-Based Drug Design from Combinatorial Libraries with Monte Carlo Metropolis Algorithms by Yidan Tang (6623693)

“…The Rosetta automated Monte Carlo reaction-based ligand design (RosettaAMRLD) integrates a Monte Carlo Metropolis (MCM) algorithm and reaction-driven molecule proposal to enhance structure-based <i>de novo</i> drug discovery. …”

A simple example of the KA. by Na Lin (69470)

A simple HFS instance. by Xiang Tian (4369285)

“…Finally, based on a large number of instances and real cases, IPMMPO-CP is compared with 9 representative algorithms and 2 latest CP models. …”

Probe combines and as a 2-aggregation. by Xiang Tian (4369285)

“…Finally, based on a large number of instances and real cases, IPMMPO-CP is compared with 9 representative algorithms and 2 latest CP models. …”

Schematic diagram of the Dropout optimization. by Peng Yang (296696)

Fast optimization for large scale logistics in complex urban systems using the hybrid sparrow search algorithm by Yao Yao (7903457)

“…This library is licensed under the BSD license.<br> <br> Matplotlib (https://matplotlib.org/) is one of the commonly used data visualization tools in Python, and is used in this project to more visually compare the performance of different algorithms. …”

A Generalized Attraction–Repulsion Potential and Revisited Fragment Library Improves PEP-FOLD Peptide Structure Prediction by Vincent Binette (12256395)

“…PEP-FOLD originality is threefold: (i) it uses a predetermined structural alphabet, (ii) it uses a sequential algorithm to reconstruct the tridimensional structures of these peptides in a discrete space using a fragment library, and (iii) it assesses the energy of these structures using a coarse-grained representation in which all of the backbone atoms but the α-hydrogen are present, and the side chain corresponds to a unique bead. …”

A Generalized Attraction–Repulsion Potential and Revisited Fragment Library Improves PEP-FOLD Peptide Structure Prediction by Vincent Binette (12256395)

“…PEP-FOLD originality is threefold: (i) it uses a predetermined structural alphabet, (ii) it uses a sequential algorithm to reconstruct the tridimensional structures of these peptides in a discrete space using a fragment library, and (iii) it assesses the energy of these structures using a coarse-grained representation in which all of the backbone atoms but the α-hydrogen are present, and the side chain corresponds to a unique bead. …”

ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery by Albert Bou (19320420)

“…In recent years, reinforcement learning (RL) has emerged as a valuable tool in drug design, offering the potential to propose and optimize molecules with desired properties. …”

Flat optimization method. by Nisha Ann Viswan (20371285)

“…B: Barchart of costs for the four different models, comparing the initial cost with the final cost obtained using three different algorithms (BFGS, COBYLA, SLSQP) from the scipy.minimize library. …”

Hierarchical Optimization on large models. by Nisha Ann Viswan (20371285)

“…With this the entire optimization is complete. B: Barchart of costs for the four different models, comparing the initial cost with the final cost obtained using three different algorithms from the scipy.minimize library. …”