"""Environments for the ST-GFN reproduction, reimplemented from the paper's Section 4 descriptions (no author code is available for this submission). Each env exposes a common interface: - state_dim: int, dimensionality of the one-hot encoding - n_actions: int, size of the (fixed) action space - reset() -> state - valid_actions(state) -> list[int] - step(state, action) -> (next_state, done) - reward(terminal_state) -> float (defined only meaningfully at terminal states) - encode(state) -> np.ndarray[state_dim] - expected_next_encodings(state, action) -> list[(prob, next_state)] (for envs with a tractable stochastic kernel, used for the closed-form spectral expectation E_{s'~P(.|s,a)}[z(s')]; falls back to a single sample otherwise) """ from __future__ import annotations import itertools import numpy as np class BitSequenceEnv: """BitSequence (Sec 4.2): length-L binary strings, extreme action-failure stochasticity (Bernoulli p_fail of the appended bit being replaced by a uniform random bit). Reward is multimodal over a fixed set of target modes. """ name = "bitsequence" def __init__(self, length: int = 8, p_fail: float = 0.9, n_modes: int = 8, seed: int = 0): self.L = length self.p_fail = p_fail rng = np.random.RandomState(seed) self.modes = [tuple(rng.randint(0, 2, size=length).tolist()) for _ in range(n_modes)] self.n_actions = 2 self.state_dim = length * 3 def reset(self): return tuple([-1] * self.L) def valid_actions(self, state): if -1 not in state: return [] return [0, 1] def step(self, state, action, rng: np.random.RandomState): pos = state.index(-1) bit = action if rng.rand() >= self.p_fail else rng.randint(0, 2) new_state = list(state) new_state[pos] = bit done = pos == self.L - 1 return tuple(new_state), done def expected_next_encodings(self, state, action): """Closed-form transition kernel: w.p. (1-p_fail) bit=action, w.p. p_fail*0.5 bit=0, w.p. p_fail*0.5 bit=1.""" pos = state.index(-1) outs = [] p_intended = 1.0 - self.p_fail + (self.p_fail * 0.5 if action in (0, 1) else 0.0) for bit in (0, 1): p = (1.0 - self.p_fail) * (1.0 if bit == action else 0.0) + self.p_fail * 0.5 if p <= 0: continue ns = list(state) ns[pos] = bit outs.append((p, tuple(ns))) return outs def encode(self, state): oh = np.zeros((self.L, 3), dtype=np.float32) for i, b in enumerate(state): oh[i, b + 1] = 1.0 return oh.flatten() def reward(self, state): best = min(sum(a != b for a, b in zip(state, m)) for m in self.modes) return 0.1 + 10.0 * float(np.exp(-1.2 * best)) def is_mode(self, state, thresh=3.0): return self.reward(state) >= thresh class HyperGridEnv: """HyperGrid (Sec 4.3): size x size grid, deterministic moves, period-4 reward modes at (x % period == 0, y % period == 0). State is (x, y, stopped) so the terminating action leads to a *distinct* terminal node (keeps the generative graph a DAG -- without the flag the stop action would be a self-loop).""" name = "hypergrid" def __init__(self, size: int = 32, period: int = 4, seed: int = 0): self.size = size self.period = period self.n_actions = 3 # 0: +x, 1: +y, 2: stop self.state_dim = size * 2 + 1 def reset(self): return (0, 0, 0) def valid_actions(self, state): x, y, stopped = state if stopped: return [] acts = [2] if x < self.size - 1: acts.append(0) if y < self.size - 1: acts.append(1) return acts def step(self, state, action, rng: np.random.RandomState): x, y, stopped = state if action == 2: return (x, y, 1), True if action == 0: x += 1 elif action == 1: y += 1 if x == self.size - 1 and y == self.size - 1: return (x, y, 1), True return (x, y, 0), False def expected_next_encodings(self, state, action): ns, _ = self.step(state, action, np.random) return [(1.0, ns)] def encode(self, state): x, y, stopped = state oh = np.zeros(self.size * 2 + 1, dtype=np.float32) oh[x] = 1.0 oh[self.size + y] = 1.0 oh[-1] = float(stopped) return oh def reward(self, state): x, y = state[0], state[1] if x % self.period == 0 and y % self.period == 0: return 10.0 return 0.1 def mode_id(self, state): x, y = state[0], state[1] if x % self.period == 0 and y % self.period == 0: return (x // self.period, y // self.period) return None class TicTacToeEnv: """TicTacToe (Sec 4.4): agent (X) vs a minimax opponent (O) that plays optimally with probability opp_optimal_prob (else a uniform random move). Reward is derived from the terminal board outcome.""" name = "tictactoe" LINES = [(0, 1, 2), (3, 4, 5), (6, 7, 8), (0, 3, 6), (1, 4, 7), (2, 5, 8), (0, 4, 8), (2, 4, 6)] def __init__(self, opp_optimal_prob: float = 0.9, seed: int = 0): self.opp_optimal_prob = opp_optimal_prob self.n_actions = 9 self.state_dim = 27 self._minimax_cache = {} def reset(self): return tuple([0] * 9) def _winner(self, b): for a, c, d in self.LINES: s = b[a] + b[c] + b[d] if s == 3: return 1 if s == -3: return -1 if 0 not in b: return 0 return None def _minimax(self, b, player): key = (b, player) cached = self._minimax_cache.get(key) if cached is not None: return cached w = self._winner(b) if w is not None: self._minimax_cache[key] = (w, None) return w, None best_move = None best_val = -2 * player for i in range(9): if b[i] == 0: nb = list(b) nb[i] = player nb = tuple(nb) val, _ = self._minimax(nb, -player) if (player == 1 and val > best_val) or (player == -1 and val < best_val): best_val, best_move = val, i self._minimax_cache[key] = (best_val, best_move) return best_val, best_move def valid_actions(self, state): if self._winner(state) is not None: return [] return [i for i in range(9) if state[i] == 0] def step(self, state, action, rng: np.random.RandomState): b = list(state) b[action] = 1 w = self._winner(tuple(b)) if w is not None: return tuple(b), True if rng.rand() < self.opp_optimal_prob: _, move = self._minimax(tuple(b), -1) else: empties = [i for i in range(9) if b[i] == 0] move = empties[rng.randint(len(empties))] b[move] = -1 w = self._winner(tuple(b)) return tuple(b), w is not None def expected_next_encodings(self, state, action): """Closed form over the opponent's mixed strategy: optimal move w.p. opp_optimal_prob, uniform among empties w.p. (1-opp_optimal_prob).""" b = list(state) b[action] = 1 bt = tuple(b) w = self._winner(bt) if w is not None: return [(1.0, bt)] _, opt_move = self._minimax(bt, -1) empties = [i for i in range(9) if b[i] == 0] probs = {} if opt_move is not None: probs[opt_move] = probs.get(opt_move, 0.0) + self.opp_optimal_prob for m in empties: probs[m] = probs.get(m, 0.0) + (1 - self.opp_optimal_prob) / len(empties) outs = [] for m, p in probs.items(): nb = list(b) nb[m] = -1 outs.append((p, tuple(nb))) return outs def encode(self, state): oh = np.zeros(27, dtype=np.float32) for i, v in enumerate(state): oh[i * 3 + (v + 1)] = 1.0 return oh def reward(self, state): w = self._winner(state) if w == 1: return 5.0 if w == 0: return 1.0 return 0.05 def is_win(self, state): return self._winner(state) == 1 class SingleCellProxyEnv: """SingleCell (Sec 4.5) TOY PROXY. The real environment needs Perturb-seq data (Replogle et al. 2022) and a trained response predictor, which is infeasible within this reproduction's time/compute scope. We substitute a synthetic combinatorial 'gene selection' task: choose k of n candidate genes, reward is a synthetic low-rank interaction score. This is a scoped PROXY for testing whether RKHS smoothness helps generalize over a large combinatorial action space -- it is NOT a claim about real single-cell biology. Labeled `toy` throughout the logbook.""" name = "singlecell_proxy" def __init__(self, n_genes: int = 24, k: int = 3, seed: int = 0): self.n = n_genes self.k = k self.n_actions = n_genes self.state_dim = n_genes rng = np.random.RandomState(seed) rank = 4 A = rng.randn(n_genes, rank) self.W = (A @ A.T) / rank self.bias = rng.randn(n_genes) * 0.3 def reset(self): return tuple() def valid_actions(self, state): if len(state) >= self.k: return [] return [i for i in range(self.n) if i not in state] def step(self, state, action, rng: np.random.RandomState): new_state = tuple(sorted(state + (action,))) done = len(new_state) == self.k return new_state, done def expected_next_encodings(self, state, action): ns = tuple(sorted(state + (action,))) return [(1.0, ns)] def encode(self, state): oh = np.zeros(self.n, dtype=np.float32) for g in state: oh[g] = 1.0 return oh def reward(self, state): idx = list(state) sub = self.W[np.ix_(idx, idx)] score = sub.sum() + self.bias[idx].sum() return float(np.exp(score / 4.0)) + 0.05 def brute_force_best(self): best = None for combo in itertools.combinations(range(self.n), self.k): r = self.reward(combo) if best is None or r > best[1]: best = (combo, r) return best ENVS = { "bitsequence": BitSequenceEnv, "hypergrid": HyperGridEnv, "tictactoe": TicTacToeEnv, "singlecell_proxy": SingleCellProxyEnv, }