Related papers: Energy-based View of Retrosynthesis

Energy-based models (EBMs) are a simple yet powerful framework for generative modeling. They are based on a trainable energy function which defines an associated Gibbs measure, and they can be trained and sampled from via well-established…

Learning distributions over graph-structured data is a challenging task with many applications in biology and chemistry. In this work we use an energy-based model (EBM) based on multi-channel graph neural networks (GNN) to learn permutation…

An energy-based model (EBM) is a popular generative framework that offers both explicit density and architectural flexibility, but training them is difficult since it is often unstable and time-consuming. In recent years, various training…

This paper proposes a joint training method to learn both the variational auto-encoder (VAE) and the latent energy-based model (EBM). The joint training of VAE and latent EBM are based on an objective function that consists of three…

Energy-based models (EBMs) are a flexible class of deep generative models and are well-suited to capture complex dependencies in multimodal data. However, learning multimodal EBM by maximum likelihood requires Markov Chain Monte Carlo…

Reward models (RMs) are essential for aligning Large Language Models (LLMs) with human preferences. However, they often struggle with capturing complex human preferences and generalizing to unseen data. To address these challenges, we…

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each step in multi-step retrosynthesis planning requires accurate…

Large language models (LLMs) have significantly benefited from training on diverse, high-quality task-specific data, leading to impressive performance across a range of downstream applications. Current methods often rely on human-annotated…

In this chapter we provide a thorough overview of the use of energy-based models (EBMs) in the context of inverse imaging problems. EBMs are probability distributions modeled via Gibbs densities $p(x) \propto \exp{-E(x)}$ with an…

Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can be modeled as a retrosynthesis planning problem with a…

Identifying reliable synthesis pathways in materials chemistry is a complex task, particularly in polymer science, due to the intricate and often non-unique nomenclature of macromolecules. To address this challenge, we propose an agent…

Predicting reactants from a specified core product stands as a fundamental challenge within organic synthesis, termed retrosynthesis prediction. Recently, semi-template-based methods and graph-edits-based methods have achieved good…

We introduce the Generalized Energy Based Model (GEBM) for generative modelling. These models combine two trained components: a base distribution (generally an implicit model), which can learn the support of data with low intrinsic…

A crucial design decision for any robot learning pipeline is the choice of policy representation: what type of model should be used to generate the next set of robot actions? Owing to the inherent multi-modal nature of many robotic tasks,…

Score matching (SM) provides a compelling approach to learn energy-based models (EBMs) by avoiding the calculation of partition function. However, it remains largely open to learn energy-based latent variable models (EBLVMs), except some…

Retrosynthesis strategically plans the synthesis of a chemical target compound from simpler, readily available precursor compounds. This process is critical for synthesizing novel inorganic materials, yet traditional methods in inorganic…

Reaction prediction, a critical task in synthetic chemistry, is to predict the outcome of a reaction based on given reactants. Generative models like Transformer have typically been employed to predict the reaction product. However, these…

Enzyme engineering enables the modification of wild-type proteins to meet industrial and research demands by enhancing catalytic activity, stability, binding affinities, and other properties. The emergence of deep learning methods for…

Energy-based modeling is a promising approach to unsupervised learning, which yields many downstream applications from a single model. The main difficulty in learning energy-based models with the "contrastive approaches" is the generation…

Multi-attribute classification generalizes classification, presenting new challenges for making accurate predictions and quantifying uncertainty. We build upon recent work and show that architectures for multi-attribute prediction can be…