Related papers: Towards DNA-Encoded Library Generation with GFlowN…
Generative Flow Networks (GFlowNets) are a family of probabilistic generative models that learn to sample compositional objects proportional to their rewards. One big challenge of GFlowNets is training them effectively when dealing with…
Generative Flow Networks (GFlowNets), a class of generative models have recently emerged as a suitable framework for generating diverse and high-quality molecular structures by learning from unnormalized reward distributions. Previous works…
Generative Flow Networks (GFlowNets) are a new family of probabilistic samplers where an agent learns a stochastic policy for generating complex combinatorial structure through a series of decision-making steps. Despite being inspired from…
This paper builds bridges between two families of probabilistic algorithms: (hierarchical) variational inference (VI), which is typically used to model distributions over continuous spaces, and generative flow networks (GFlowNets), which…
This paper is about the problem of learning a stochastic policy for generating an object (like a molecular graph) from a sequence of actions, such that the probability of generating an object is proportional to a given positive reward for…
Building predictive models for tabular data presents fundamental challenges, notably in scaling consistently, i.e., more resources translating to better performance, and generalizing systematically beyond the training data distribution.…
The performance of sensor arrays in sensing and wireless communications improves with more elements, but this comes at the cost of increased energy consumption and hardware expense. This work addresses the challenge of selecting $k$ sensor…
In the last decades, the capacity to generate large amounts of data in science and engineering applications has been growing steadily. Meanwhile, machine learning has progressed to become a suitable tool to process and utilise the available…
Investigating conformational landscapes of proteins is a crucial way to understand their biological functions and properties. AlphaFlow stands out as a sequence-conditioned generative model that introduces flexibility into structure…
Phylogenetics is a branch of computational biology that studies the evolutionary relationships among biological entities. Its long history and numerous applications notwithstanding, inference of phylogenetic trees from sequence data remains…
Deep Convolutional Neural Networks (DCNNs) is currently the method of choice both for generative, as well as for discriminative learning in computer vision and machine learning. The success of DCNNs can be attributed to the careful…
Deep Learning Library (DLL) is a new library for machine learning with deep neural networks that focuses on speed. It supports feed-forward neural networks such as fully-connected Artificial Neural Networks (ANNs) and Convolutional Neural…
Biological machine learning is often bottlenecked by a lack of scaled data. One promising route to relieving data bottlenecks is through high throughput screens, which can experimentally test the activity of $10^6-10^{12}$ protein sequences…
Generative Flow Networks (or GFlowNets for short) are a family of probabilistic agents that learn to sample complex combinatorial structures through the lens of "inference as control". They have shown great potential in generating…
A fundamental challenge in protein design is the trade-off between generating structural diversity while preserving motif biological function. Current state-of-the-art methods, such as partial diffusion in RFdiffusion, often fail to resolve…
Tackling the most pressing problems for humanity, such as the climate crisis and the threat of global pandemics, requires accelerating the pace of scientific discovery. While science has traditionally relied on trial and error and even…
Generative flow networks (GFlowNets) are a family of algorithms that learn a generative policy to sample discrete objects $x$ with non-negative reward $R(x)$. Learning objectives guarantee the GFlowNet samples $x$ from the target…
Generative flow networks (GFlowNets) are a family of algorithms for training a sequential sampler of discrete objects under an unnormalized target density and have been successfully used for various probabilistic modeling tasks. Existing…
DNA-encoded library (DEL) screening and quantitative structure-activity relationship (QSAR) modeling are two techniques used in drug discovery to find small molecules that bind a protein target. Applying QSAR modeling to DEL data can…
Powerful generative AI models of protein-ligand structure have recently been proposed, but few of these methods support both flexible protein-ligand docking and affinity estimation. Of those that do, none can directly model multiple binding…