Anti-microbial peptide sequence environment

Crystal environment for ionic conductivity

SpaceGroup environment for ionic conductivity. The state space is the combination of three properties: 1. The crystal system (https://en

A class for converting RDKit molecule into DGL graph with featurizing chemical properties into node and edge features

Simple extension of 2d continuous torus where reward function is defined by the energy of the alanine dipeptide molecule

Implements the functionality to manage various buffers of data: the records of training samples, the train and test data sets, a replay buffe

DNA Aptamer oracles

Aptamer sequence environment

Purely continuous (no discrete actions) hyper-torus environment in which the action space consists of the increment Delta theta of the angle

It is assumed that the state values will be in the range [-1.0, 1.0].

Base class of GFlowNet environments

Hyper-grid environment Attributes ---------- ndim : int Dimensionality of the grid length : int Size of the gri

Continuous (hybrid: discrete and continuous) hyper-torus environment in which the action space consists of the selection of which dimension d

Utils functions to compute and handle the statistics (saving them or send to wandb). It can be passed on to querier, gfn, proxy, ... to get t

Hyperplane environment (continuous version of a hypergrid) in which the action space consists of the increment of dimension d, modelled by a

Generic proxy class

Anti-microbial peptide sequence environment Attributes ---------- max_seq_length : int Maximum length of the sequences

Hyper-torus environment Attributes ---------- ndim : int Dimensionality of the torus n_angles : int Number of a

Hyper-torus environment in which the action space consists of: - Increasing the angle index of dimension d - Decreasing the angle