31 accepted papers
RNA molecules underlie regulation, catalysis, and therapeutics in biological systems, yet de novo RNA design remains difficult with the tight and highly non-linear sequence–structure coupling. The RNA sequence–structure co-design problem generates nucleotide sequences and 3D conformations jointly,…
We address the problem of fine-tuning diffusion models for reward-guided generation in biomolecular design. While diffusion models have proven highly effective in modeling complex, high-dimensional data distributions, real-world applications often demand more than high-fidelity generation, requiring…
Diffusion models are powerful generative models that allow for precise control over the characteristics of the generated samples. While these diffusion models trained on large datasets have achieved success, there is often a need to introduce additional controls in downstream fine-tuning processes,…
Diffusion models excel at capturing the natural design spaces of images, molecules, DNA, RNA, and protein sequences. However, rather than merely generating designs that are natural, we often aim to optimize downstream reward functions while preserving the naturalness of these design spaces. Existing…
Recent studies have demonstrated the strong empirical performance of diffusion models on discrete sequences (i.e., discrete diffusion models) across domains such as natural language and biological sequence generation. For example, in the protein inverse folding task, where the goal is to generate a…
To fully leverage the capabilities of diffusion models, we are often interested in optimizing downstream reward functions during inference. While numerous algorithms for reward-guided generation have been recently proposed due to their significance, current approaches predominantly focus on single-s…
AI-driven design problems, such as DNA/protein sequence design, are commonly tackled from two angles: generative modeling, which efficiently captures the feasible design space (e.g., natural images or biological sequences), and model-based optimization, which utilizes reward models for extrapolation…
Diffusion models excel at modeling complex data distributions, including those of images, proteins, and small molecules. However, in many cases, our goal is to model parts of the distribution that maximize certain properties: for example, we may want to generate images with high aesthetic quality, o…
While machine learning models are typically trained to solve prediction problems, we might often want to use them for optimization problems. For example, given a dataset of proteins and their corresponding fluorescence levels, we might want to optimize for a new protein with the highest possible flu…
In this paper, we investigate the problem of offline Preference-based Reinforcement Learning (PbRL) with human feedback where feedback is available in the form of preference between trajectory pairs rather than explicit rewards. Our proposed algorithm consists of two main steps: (1) estimate the imp…
Preference-based Reinforcement Learning (PbRL) is a paradigm in which an RL agent learns to optimize a task using pair-wise preference-based feedback over trajectories, rather than explicit reward signals. While PbRL has demonstrated practical success in fine-tuning language models, existing theoret…
We study reinforcement learning with function approximation for large-scale Partially Observable Markov Decision Processes (POMDPs) where the state space and observation space are large or even continuous. Particularly, we consider Hilbert space embeddings of POMDP where the feature of latent states…
We study the problem of estimating the distribution of the return of a policy using an offline dataset that is not generated from the policy, i.e., distributional offline policy evaluation (OPE). We propose an algorithm called Fitted Likelihood Estimation (FLE), which conducts a sequence of Maximum…
We study off-policy evaluation (OPE) for partially observable MDPs (POMDPs) with general function approximation. Existing methods such as sequential importance sampling estimators and fitted-Q evaluation suffer from the curse of horizon in POMDPs. To circumvent this problem, we develop a novel model…
We consider offline reinforcement learning (RL) where we only have only access to offline data. In contrast to numerous offline RL algorithms that necessitate the uniform coverage of the offline data over state and action space, we propose value-based algorithms with PAC guarantees under partial cov…
In this paper we study online Reinforcement Learning (RL) in partially observable dynamical systems. We focus on the Predictive State Representations (PSRs) model, which is an expressive model that captures other well-known models such as Partially Observable Markov Decision Processes (POMDP). PSR r…
We consider off-policy evaluation (OPE) in Partially Observable Markov Decision Processes (POMDPs), where the evaluation policy depends only on observable variables and the behavior policy depends on unobservable latent variables. Existing works either assume no unmeasured confounders, or focus on s…
We present BRIEE, an algorithm for efficient reinforcement learning in Markov Decision Processes with block-structured dynamics (i.e., Block MDPs), where rich observations are generated from a set of unknown latent states. BRIEE interleaves latent states discovery, exploration, and exploitation toge…
We study model-based offline Reinforcement Learning with general function approximation without a full coverage assumption on the offline data distribution. We present an algorithm named Constrained Pessimistic Policy Optimization (CPPO) which leverages a general function class and uses a constraint…
We study Reinforcement Learning for partially observable systems using function approximation. We propose a new PO-bilinear framework, that is general enough to include models such as undercomplete tabular Partially Observable Markov Decision Processes (POMDPs), Linear Quadratic Gaussian (LQG), Pred…
This work studies the question of Representation Learning in RL: how can we learn a compact low-dimensional representation such that on top of the representation we can perform RL procedures such as exploration and exploitation, in a sample efficient manner. We focus on the low-rank Markov Decision…
This paper studies offline Imitation Learning (IL) where an agent learns to imitate an expert demonstrator without additional online environment interactions. Instead, the learner is presented with a static offline dataset of state-action-next state triples from a potentially less proficient behavio…
We study off-policy evaluation (OPE) from multiple logging policies, each generating a dataset of fixed size, i.e., stratified sampling. Previous work noted that in this setting the ordering of the variances of different importance sampling estimators is instance-dependent, which brings up a dilemma…
The parameter estimation of unnormalized models is a challenging problem. The maximum likelihood estimation (MLE) is computationally infeasible for these models since normalizing constants are not explicitly calculated. Although some consistent estimators have been proposed earlier, the problem of s…
Off-policy evaluation (OPE) in reinforcement learning allows one to evaluate novel decision policies without needing to conduct exploration, which is often costly or otherwise infeasible. We consider for the first time the semiparametric efficiency limits of OPE in Markov decision processes (MDPs),…
Offline reinforcement learning, wherein one uses off-policy data logged by a fixed behavior policy to evaluate and learn new policies, is crucial in applications where experimentation is limited such as medicine. We study the estimation of policy value and gradient of a deterministic policy from off…
Several statistical models are given in the form of unnormalized densities and calculation of the normalization constant is intractable. We propose estimation methods for such unnormalized models with missing data. The key concept is to combine imputation techniques with estimators for unnormalized…
We provide theoretical investigations into off-policy evaluation in reinforcement learning using function approximators for (marginalized) importance weights and value functions. Our contributions include: (1) A new estimator, MWL, that directly estimates importance ratios over the state-action dist…
We consider the evaluation and training of a new policy for the evaluation data by using the historical data obtained from a different policy. The goal of off-policy evaluation (OPE) is to estimate the expected reward of a new policy over the evaluation data, and that of off-policy learning (OPL) is…
Policy gradient methods in reinforcement learning update policy parameters by taking steps in the direction of an estimated gradient of policy value. In this paper, we consider the efficient estimation of policy gradients from off-policy data, where the estimation is particularly non-trivial. We der…
Off-policy evaluation (OPE) in both contextual bandits and reinforcement learning allows one to evaluate novel decision policies without needing to conduct exploration, which is often costly or otherwise infeasible. The problem's importance has attracted many proposed solutions, including importance…